Publications of Mihaly Mezei

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(216) M. Cui1, Y. Lu1, M. Mezei, D.E. Logothetis, Molecular Dynamics (MD) simulations provide insights into the activation mechanisms of 5-HT2A receptors, Molecules, 29, 4935 (2024).   View Abstract DOI-OA: 10.3390/molecules29204935   PMID:32596567    PMCID:PMC7315428
(215) M. Mezei, R. Latif, and T.F. Davies, TSH receptor oligomers associated with the TSH receptor antibody reactome, Endocrinology, 165, bqae099 (2024).   View Abstract DOI: 10.1210/endocr/bqae099   PMID:39116382
(214) M. Mezei, MMC: a Monte Carlo Laboratory, J. Chem. Phys., 161, 046102 (2024).   View Abstract DOI: 10.1063/5.0220121   PMID:39037141
(213) M. Mezei, R. Latif, and T.F. Davies, The full-length TSH receptor is stabilized by TSH ligand, J. Mol. Graph. Model., 129, 108725 (2024).   View Abstract DOI: 10.1016/j.jmgm.2024.108725   PMID:38373379
(212) R. Latif, T.F. Davies and Mihaly Mezei, Functional Water Channels Within the TSH Receptor - a New Paradigm for TSH Action With Disease Implications, Endocrinology, 164, bqad146 (2023).   View Abstract DOI: 10.1210/endocr/bqad146   PMID:37767722    PMCID:
(211) M.J. Capper1, S. Yang, A.C. Stone, S. Vatansever, G. Zilberg, Y.K. Mathiharan, R. Habib, K. Hutchinson, Y. Zhao, A. Schlessinger, M. Mezei, R. Osman, B. Zhang, and D.l Wacker. Substrate Binding and Inhibition of the Anion Exchanger 1 Transporter, Nature structural and molecular biology, 30, 1495-1504 (2023).   View Abstract DOI: 10.1038/s41594-023-01085-6   PMID:37679563    PMCID:PMC11008770
(210) M. Mezei, R. Latif, and T.F. Davies, Computational model of the full-length TSH receptor, eLife, 11, e81415 (2022).   View Abstract DOI-OA: 10.7554/eLife.81415   PMID:36305581    PMCID:PMC9640187
(209) M. Mezei, R. Latif, and T.F. Davies, Modeling TSH Receptor Dimerization at the Transmembrane Domain, Endocrinology, 163, bqac168 (2022).   View Abstract DOI: 10.1210/endocr/bqac168   PMID:36223484    PMCID:PMC9761578
(208) T.F. Davies, S.A. Morshed, M. Mezei and R. Latif, Brief Report - Monoclonal antibodies illustrate the difficulties in measuring blocking TSH receptor antibodies, Front. in Endocrin., 13, 943459 (2022).   View Abstract DOI-OA: 10.3389/fendo.2022.943459   PMID:35909553    PMCID:PMC9335193
(207) J. Aguirre-Ghiso, B. Khalil, R. Sanchez, T. Rahman, C. Rodriguez-Tirado, S. Moritsch, A. Rodriguez Martinez, B. Miles, E. Farias, M. Mezei, J. Cheung, A.R. Nobre, D. Singh, N. Kale, K.C. Sproll, and M. Sosa, A specific agonist of the orphan nuclear receptor NR2F1 suppresses metastasis through the induction of cancer cell dormancy, J. of Exp. Med., 219, e20210836 (2022).   View Abstract DOI-OA: 10.1084/jem.20210836   PMID:34812843    PMCID:PMC8614154
(206) M. Mezei, Use of the codon table to quantify the evolutionary role of random mutations, Algorithms, 14, 270 (2021).   View Abstract DOI-OA: 10.3390/a14090270
(205) M. Miah, M. Mezei and S. Mujtaba, Epigenetic Mechanisms in Bacteria Bridge Physiology, Growth and Host-Pathogen Interactions, in Handbook of Epigenetics, Third Edition, Elsevier, T. Tollefsbol, ed., pp 201-213 (2022).   View Abstract DOI: 10.1016/B978-0-323-91909-8.00028-1   PMID:    PMCID:
(204) M. Mezei, Tools for characterizing proteins: circular variance, mutual proximity, chameleon sequences and subsequence propensities, in Computational Peptide Science. Methods in Molecular Biology, 2405 Computational Peptide Science, T. Simonson, ed., Humana, pp 39-61 (2022).   View Abstract DOI: 10.1007/978-1-0716-1855-4_2   PMID:35298807
(203) C. O'Garro, L. Igbineweka, Z. Ali, M. Mezei, S. Mujtaba, The biological significance of targeting acetylation-mediated gene regulation for designing new mechanistic tools and potential therapeutics. Biomolecules, 11, 455 (2021).   View Abstract DOI-OA: 10.3390/biom11030455   PMID:33803759    PMCID:PMC8003229
(202) M. Mezei, R. Latif, B. Das, and T.F. Davies, Implications of an improved model of the TSH receptor transmembrane domain (TSHR-TMD -TRIO), Endocrinology, 162, bqab051 (2021).   View Abstract DOI: 10.1210/endocr/bqab051   PMID:33693584    PMCID:PMC8183494
(201) M. Mezei, Enhanced dial representation of angle evolution during molecular dynamics, CCP5, Infoweb, Daresbury Lab., (2020).     View Abstract     Get copy
(200) A. Lombardi, E. Concepciona, H. Houa, H. Arib, R. Osman, M. Mezei, Y. Tomer, Retro-inverso-D-peptides as a novel targeted immunotherapy for Type 1 diabetes, Journal of Autoimmunity, 115, 1025-1048 (2020).   View Abstract DOI: 10.1016/j.jaut.2020.102543   PMID:26703475    PMCID:PMC4759184
(199) M. Mezei, Foldability and chameleon propensity of fold-switching protein sequences, Proteins, 89, 3-5 (2021).   View Abstract DOI: 10.1002/prot.25989   PMID:32729941
(198) M. Mezei, R. Balliram, M.R. Ali, M. Zaidi, R. Latif, and T.F. Davies, The human TSHβ subunit proteins and their binding sites on the TSH receptor using molecular dynamics simulation, Endocrinology, 161, bqaa125 (2020).   View Abstract DOI-OA: 10.1210/endocr/bqaa125   PMID:32738139    PMCID:PMC7447003
(197) R. Latif, S.A. Morshed, R Ma, B. Tokat, M.Mezei, and T.F. Davies, A Gq Biased Small Molecule Active at the TSH Receptor, Frontiers in Endocrinology, 11, 372 (2020).   View Abstract DOI-OA: 10.3389/fendo.2020.00372   PMID:32676053    PMCID:PMC7333667
(196) D. Gazgalis, M. Zaka, B.H. Abbasi, D.E. Logothetis, M. Mezei, M. Cui, Protein binding pocket optimization for virtual high-throughput screening (vHTS) drug discovery, ACS Omega, 5, 14297-14307 (2020).   View Abstract DOI-OA: 10.1021/acsomega.0c00522   PMID:32596567    PMCID:PMC7315428
(195) Md R. Ali, and M. Mezei, Observation of Quantum Signature in Rivastigmine Chemical Bond Break-up and Quantum Energetics, Spectral Studies of Anti-Alzheimer Inhibitors J. Biomol. Struct. Dynam., 39, 118-128 (2021).   View Abstract DOI: 10.1080/07391102.2019.1708462   PMID:31870208
(194) M. Mezei, Exploiting sparse statistics for a sequence-based prediction of the effect of mutations Algorithms, 12, 214 (2019).   View Abstract DOI-OA: 10.3390/a12100214
(193) M. Mezei, On predicting foldability of a protein from its sequence, Proteins, 88, 355-356 (2020).   View Abstract DOI: 10.1002/prot.25811   PMID:31479556
(192) R. Latif, M. Mezei, S.A Morshed, R. Ma, R. Ehrlich, T.F. Davies, A Modifying Autoantigen in Graves' Disease, Endocrinology, 160, 1008-1020 (2019).   View Abstract     DOI: 10.1210/en.2018-01048   PMID:30822352    PMCID:PMC6455603
(191) M.R. Ali, M. Sadoqi, A. Boutajangout, and M. Mezei, Virtual Screening of a Natural Compound Library at Orthosteric and Allosteric Binding Sites of the Neurotensin Receptor, J. Biomol. Struct. Dynam., (2019).   View Abstract DOI: 10.1080/07391102.2018.1552200   PMID:30479178
(190) M. Mezei, Revisiting chameleon sequences in the Protein Data Bank, Algorithms, 11, 114 (2018).   View Abstract    Get Supplement     DOI-OA: 10.3390/a11080114   PMID:9725618
(189) A.S. Vincek, J. Patel, A. Jaganathan, A. Green, V. Pierre-Louis, V. Arora, J. Rehmann, M. Mezei, M.-M. Zhou, M. Ohlmeyer, and S. Mujtaba, Inhibitor of CBP Histone Acetyltransferase Downregulates p53 Activation and Facilitates Methylation at Lysine 27 on Histone H3, Molecules, 23 1930 (2018).   View Abstract     DOI-OA: 10.3390/molecules23081930   PMID:30072621    PMCID:PMC6222455
(188) D. Ghersi, A. Parakh, M. Mezei, Comparison of a quantum random number generator with pseudorandom number generators for their use in molecular Monte Carlo simulations, J. Comput. Chem., 38, 2613-2720 (2017).   View Abstract     DOI:10.1002/jcc.25065   PMID:28925088
(187) Md R. Ali, M. Sadoqi, S.G. Moller, A. Boutajangout, and M. Mezei, Assessing Binding of Cholinesterase Inhibitors by Molecular Docking and Dynamics Studies, J. Mol. Graph. Model., 76, 36-42(2017).   View Abstract     DOI:10.1016/j.jmgm.2017.06.027   PMID:28711758
(186) E. Bobeck , I. Gomes, D. Pena, K. Cummings, R. Clem, M. Mezei, L. Devi, The BigLEN-GPR171 peptide receptor system within the basolateral amygdala regulates anxiety-like behavior and contextual fear conditioning, Neuropsychopharmacology, 42, 2527-2536(2017).   View Abstract     DOI:10.1038/npp.2017.79   PMID:28425495    PMCID:PMC5686498
(185) M. Mezei, Using force-field grids for sampling translation/rotation of partially rigid macromolecules, Algorithms, 10, 6 (2017).   View Abstract     DOI-OA:10.3390/a10010006.
(184) M. Mezei, Use of an interface contact statistics to rescore protein-protein docked ensembles, Proteins, 85, 235-241 (2017).   View Abstract     DOI:10.1002/prot.25209.   PMID:27862307
(183) R. Latif, R.B. Realubit, C. Karan, M. Mezei and T.F. Davies, TSH receptor signaling abrogation by a novel small molecule, Front. Endocrinol. 7, 130 (2016).   View Abstract    DOI-OA:10.3389/fendo.2016.00130. PMID:27729899    PMCID:PMC5037132
(182) C. Ren, S. Smith, K. Yap, S.D. Li, J. Li, M. Mezei, Y. Rodriguez, A.Vincek, F. Agulio, M. Walsh, M.-M. Zhou, Structure-Guided Discovery of Selective Antagonists for the Chromodomain of Polycomb Repressive Protein CBX7, ACS Med. Chem. Lett. 7, 601-605 (2016).   View Abstract     DOI:10.1021/acsmedchemlett.6b00042. PMID:26910498.   PMCID:PMC4904266
(181) J. Wardman, I. Gomes, E. Bobeck., J. Stockert , A. Kapoor, P. Bisignano, A. Gupta, M. Mezei, S. Kumar, M. Filizola , and L.A. Devi, Identification of a small-molecule ligand that activates the neuropeptide receptor GPR171 and increases food intake, Science Signalling, 9, ra55 (2016).   View Abstract     DOI:10.1126/scisignal.aac8035. PMID:27245612    PMCID:PMC5150984
(180) W. Zhao, L. Ho, J. Wang, W. Bi, S. Yemul, L. Ward, D. Freire, P. Mazzola, J. Brathwaite, M. Mezei, R. Sanchez, G. Elder, G. Pasinetti, In Silico Modelling of Novel Drug Ligands Associated with Abnormal Tau Phosphorylation: Implications for Concussion Associated Tauopathy Intervention J. Cell. Biochem., 117, 2241-2248 (2016).     View Abstract     DOI:10.1002/jcb.25521     PMID:26910498     PMCID:PMC4988328
(179) C.W. Li, F. Menconi, R. Osman, M. Mezei, E.M. Jacobson, E. Concepcion, C.S. David, D.B. Kastrinsky, M. Ohlmeyer and Y. Tomer, Identifying a small molecule blocking antigen presentation in autoimmune thyroiditis, J. Biol. Chem., 291, 4079-4090 (2016).     View Abstract     DOI: 10.1074/jbc.M115.694687.     PMID:26703475     PMCID:PMC4759184
(178) R. Osman, M. Mezei, S. Engel, The Role of Protein 'Stability Patches' in Molecular Recognition: a Case Study of the Human Growth Hormone-Receptor Complex, J. Comput. Chem., (2015).     View Abstract     DOI:10.1002/jcc.24276     PMID:26691434
(177) E.L. Maillet, M. Cui, P. Jiang, M. Mezei, E. Hecht, J. Quijada, R.F. Margolskee, R. Osman, M. Max, Characterization of the Binding Site of Aspartame in the Human Sweet Taste Receptor, Chemical Senses, 40, 577-586 (2015).     View Abstract     DOI: 10.1093/chemse/bjv045     PMID:26377607     PMCID:PMC4675835
(176) M. Mezei,Use of circular variance to quantify the deviation of a macromolecule from the spherical shape, J. Math. Chem., 53, 2184-2189 (2015).     View Abstract     DOI:10.1007/s10910-015-0540-4     PMID: 26702193     PMCID:PMC4675835
(175) Y.J. Kwon, K. Petrie, B.A. Leibovitch, L. Zeng, M. Mezei, L. Howell, V. Gil, R. Christova, N. Bansal, S. Yang, R. Sharma, E.V. Ariztia, J. Frankum, R. Brough, Y. Sbirkov, A. Ashworth, C.J. Lord, A. Zelent, E. Farias, M.-M. Zhou, S. Waxman, Selective inhibition of SIN3 corepressor with avermectins as a novel therapeutic strategy in triple negative breast cancer, Mol Cancer Ther. 14, 1824-36 (2015).     View Abstract     DOI:10.1158/1535-7163.MCT-14-0980-T     PMID:26078298     PMCID:PMC4529816
(174) M. Mezei, Statistical properties of protein-protein interfaces, Algorithms, 8, 92-99 (2015).     View Abstract    Get Supplement     DOI-OA:10.3390/a8020092
(173) R. Latif, M.R. Ali, M. Mezei, and T.F. Davies, Transmembrane Domains of Attraction in the TSH Receptor, Endocrinology, 156, 488-489 (2014).     View Abstract     DOI-OA:10.1210/en.2014-1509     PMID:25406938     PMCID:PMC4298320
(172) R. Latif, M.R. Ali, R. Ma, M. David, S.A. Morshed, D.P. Felsenfeld, W. Lau, M. Mezei, T.F Davies, New small molecule agonists to the thyrotropin receptor, Thyroid, 25, 51-62 (2015).     View Abstract     DOI:10.1089/thy.2014.0119     PMID:25333622     PMCID:PMC4291085
(171) X.-Y. Meng, M. Mezei, and M. Cui, Computational Approaches for Modeling GPCR Dimerization, Current Pharmaceutical Biotechnology, 15, 996-1006 (2014).     View Abstract     DOI:10.2174/1389201015666141013102515     PMID:25307013     PMCID:PMC4237661
(170) M.R. Ali, R. Latif, T.F. Davies and M. Mezei, Monte Carlo loop refinement and virtual screening of the thyroid-stimulating hormone receptor transmembrane domain, J. Biomol. Struct. Dynam.,28, 625-626 (2014).     View Abstract     DOI:10.1080/07391102.2014.932310     PMID:25012978     PMCID:PMC4484770
(169) M. Mezei, Why the 'non-optimal' truncated octahedron cell may be the best choice, CCP5, Infoweb, Daresbury Lab., (2013).     View Abstract    Get Copy
(168) J.Y. Jin, C.Y. Cai, M. Mezei, M. Ohlmeyer, R. Sanchez, S.J. Burakoff, Identification of a Novel Binding Site Between HIV Type 1 Nef C-Terminal Flexible Loop and AP2 Required for Nef-Mediated CD4 Downregulation. AIDS Res Hum Retroviruses, 29, 725-731 (2013).     View Abstract     DOI:10.1089/aid.2012.0286     PMID: target="_blank"23151229     PMCID:PMC3903168
(167) S.B. Dixit, M. Mezei, and D.L. Beveridge, Studies of Base Pair Sequence Effects on DNA Solvation based on All-atom Molecular Dynamics Simulations, J. of Biosciences, 37, 399-412 (2012).     View Abstract     DOI:10.1007/s12038-012-9223-5     PMID:22750979
(166) D.L. Beveridge, T.E. Cheatham III and M. Mezei, The ABC's of Molecular Dynamics Simulations on B-DNA, circa 2012, J. of Biosciences, 37, 379-397 (2012).     View Abstract     DOI:10.1007/s12038-012-9222-6     PMID:22750978     PMCID:PMC4029509
(165) X.-Y. Meng, Y.XU, H.-X. Zhang, M. Mezei, M. Cui, Predicting Protein Interactions by Brownian Dynamics Simulations, Journal of Biomedicine and Biotechnology, 2012, 121034.     View Abstract     DOI-OA:10.1155/2012/121034     PMID:22500075     PMCID:PMC3303761
(164) M. D. Naidu, R. Agarwal, L. A. Pena, L. Cunha, M. Mezei, M. Shen, D. M. Wilson, III, Y. Liu, Z. Sanchez, P. Chaudhary, S. H. Wilson, Lucanthone and Its Derivative Hycanthone Inhibit Apurinic Endonuclease-1 (APE1) by Direct Protein Binding, PLoS ONE, 6, e23679 (2011).     View Abstract     DOI-OA:10.1371/journal.pone.0023679     PMID:21935361     PMCID:PMC3174134
(163) M. Mezei, Challenges in applying Monte Carlo sampling to biomolecular systems, in Innovations in Biomolecular Modeling, Royal Society of Chemistry, T. Schlick, ed., pp 207-216 (2012).     View Abstract
(162) X.-Y. Meng, H.-X. Zhang, M. Mezei, M. Cui, Molecular Docking: A powerful approach for structure-based drug discovery, Current Computer-Aided Drug Design, 7, 146-157 (2011).     View Abstract    Get Copy     PMID:21534921     PMCID:PMC3151162
(161) M. Mezei, Discriminatory Power of Stoichiometry-Driven Protein Folding? J. Biomol. Struct. Dynam., 28, 625-626 (2011).     View Abstract    Get Copy     DOI-OA:10.1080/073911011010524966     PMID:21142238
(160) M. Siatecka, K.E. Sahr, S.G. Andersen, M. Mezei, J.J. Bieker, and L.L. Peters, Sequence-selective disruption of EKLF zinc finger-DNA interactions: a unique mechanism of severe anemia in the Nan mutant mouse, Proc. Natl. Acad. Sci., 107, 15151-15156 (2010).     View Abstract     DOI-OA:10.1073/pnas.1004996107     PMID:20696915     PMCID:PMC2930539
(159) M. Mezei, Simulaid: a simulation facilitator and analysis program, J. Comp. Chem., 31, 2658-2668 (2010).     View Abstract     DOI-OA:10.1002/jcc.21551     PMID:20740566
(158) M. Mezei and M.-M. Zhou, Dockres: a computer program that analyzes the output of virtual screening of small molecules, Source Code for Biology and Medicine, 5, 2 (2010)     View Abstract     DOI-OA:10.1186/1751-0473-5-2     PMID:20205801     PMCID:PMC2823743
(157) D. Lupyan, M. Mezei, D.E. Logothetis, and R. Osman, A molecular dynamics investigation of lipid bilayer perturbation by PIP2., Biophys. J., 98, 240-247 (2010).     View Abstract     DOI-OA:10.1016/j.bpj.2009.09.063     PMID:20338845     PMCID:PMC2808495
(156) K.D. Eichenbaum, Y. Rodriguez, M. Mezei, and R. Osman, The Energetics of the Acetylation Switch in p53-mediated Transcriptional Activation, Proteins,: Struct., Funct., and Bioinf., 78, 447-456 (2010).     View Abstract     DOI:10.1002/prot.22565     PMID:19731376     PMCID:PMC2882964
(155) J.R. Banfelder, J.A. Speidel, and M. Mezei, Automatic determination of stepsize parameters in Monte Carlo simulations, tested on a bromodomain-binding octapeptide, Algorithms, 2, 215-226 (2009);     View Abstract     DOI-OA:10.3390/a2010215

(154) P. Chaurasia, M. Mezei, M.-M. Zhou, and L. Ossowski, Computer aided identification of small molecules disrupting uPAR/a5B1 - integrin interaction; a new paradigm for metastasis prevention. PloS ONE, 4, e4617 (2009). View Abstract    Get Supplement     DOI-OA:10.1371/journal.pone.0004617     PMID:19242538     PMCID:PMC2643475
(153) Y. Rodriguez, M. Mezei, and R. Osman, Gla-domain binds to membrane through two dipalmitoylphosphatidylserines. A computational study. Biochemistry, 47, 3267 - 13278 (2008).     View Abstract    Get Supplement     DOI:10.1021/bi801199v     PMID:19086158
(152) M. Cui, M. Mezei, and R. Osman, Prediction of protein loop structures using a local move Monte Carlo approach and a grid-based force field, Protein Eng. Des. Sel., 21, 729-735 (2008).     View Abstract    Get Supplement     DOI-OA:10.1093/protein/gzn056     PMID:18957407     PMCID:PMC2597363
(151) A. Buku, I. Keselman, D. Lupyan, M. Mezei and J.A. Price, Effective Mast Cell Degranulating Peptide Inhibitors of the IgE/FceRI Receptor Interaction, Chem. Biol. Drug Des, 72, 13-139 (2008).     View Abstract     DOI:10.1111/j.1747-0285.2008.00684.x     PMID:18624811
(150) K. Gagnidze, Sachchidanand, R. Rozenfeld, M. Mezei, M.-M. Zhou, and L.A. Devi, Homology modeling and site-directed mutagenesis to identify selective inhibitors of endothelin-converting enzyme-2, J. Med. Chem., 51, 3378-3387 (2008).     View Abstract    Get Supplement     DOI:10.1021/jm7015478     PMID:18507370     PMCID:PMC2706147
(149) M. Cui, M. Mezei, and R. Osman, Modeling Dimerizations of Transmembrane Proteins using Brownian Dynamics Simulations, Journal of Computer-Aided Molecular Design, 22, 553-561 (2008).     View Abstract    Get Copy     DOI:10.1007/s10822-008-9198-3     PMID:18338226
(148) M. Mezei and M.-M. Zhou. Pspace: a program to plan the covering of a protein space. Source Code for Biology and Medicine, 2, 6 (2007).     View Abstract     DOI-OA:10.1186/1751-0473-2-6     PMID:17956630     PMCID:PMC2231351
(147) M. Mezei, Results from an early polarization model based on Maxwell's Invariant Multipole Form (invited contribution), J. Chem. Theory and Comp., 3, 2138-2145 (2007).     View Abstract     DOI:10.1021/ct700130v
(146) L. Cunha, M. Kuti, D.F. Bishop, M. Mezei, L. Zeng, M.-M. Zhou, and R.J. Desnick, Human Uroporphyrinogen III Synthase: High Affinity Purification, NMR Resonance Assignments and Mapping of the Active Site NMR Studies Did Not Support a Heme Enzyme Complex. Proteins, 71, 855-873 (2007).     View Abstract     DOI:10.1002/prot.21755     PMID:18004775
(145) A. Kentsis, T. Gindin, M. Mezei, R. Osman, Calculation of the Free Energy and Cooperativity of Protein Folding, PloS ONE, 2, e446.     View Abstract     DOI-OA:10.1371/journal.pone.0000446     PMID:17505540     PMCID:PMC1865387
(144) L.B. Pártay, P. Jedlovszky, P.N.M. Hoang, S. Picaud and M. Mezei, Free Energy Profile of Small Solute Molecules at the Free Surfaces of Water and Ice, as Determined by Cavity Insertion Widom Calculations, J. Phys. Chem. C, 111, 9407-9416 (2007).     View Abstract     DOI:10.1021/jp0719816
(143) C. Pan, M. Mezei, S. Mujtaba, M. Muller, L. Zeng, J. Li, Z. Wang, and M-M. Zhou, Structure-Guided Optimization of Small Molecules Inhibiting Human Immunodeficiency Virus 1 Tat Association with the Human Coactivator p300/CREB Binding Protein-Associated Factor, J. Med. Chem., 50, 2285-2288 (2007).     View Abstract    Get Supplement     DOI:10.1021/jm070014g     PMID:17444627
(142) K.D. Eichenbaum, M. Mezei, and J.W. Eichenbaum, Digital Contact Tonometry as an Aid in Contact Tonometry and Glaucoma Treatment, Annals of Ophthalmology, 39, 41-49 (2007).     View Abstract
(141) P. Jedlovszky, L. Pártai, and M. Mezei, The structure of the zwitterionic headgroups in a DMPC bilayer as seen from Monte Carlo simulation: Comparison with ionic solutions. J. Molec. Liquids, 131-132, 225-234 (2007).     View Abstract     DOI:10.1016/j.molliq.2006.08.040
(140) Y. Rodriguez, M. Mezei, and R. Osman, Association free energy of dipalmitoylphosphatidylserines in a mixed dipalmitoylphosphatidylcholine membrane, Biophys. J., 92, 3071-3080 (2007).     View Abstract     DOI-OA:10.1529/biophysj.106.089078     PMID:17277191     PMCID:PMC1852338
(139) J A. Speidel, J.R. Banfelder, and M. Mezei, Automatic Control of Solvent Density in Grand Canonical Ensemble Monte Carlo Simulations, J. Chem. Theory and Comp., 2, 1429-1434 (2006).     View Abstract     DOI:10.1021/ct0600363
(138) M. Mezei, and P. Jedlovszky, Statistical Thermodynamics via Computer Simulation to Characterize Phospholipid Interactions in Membranes, in Membrane Lipid Protocols, A.M. Dopico, ed., Humana Press, Totowa, NJ, (2007) pp 127-144.     View Abstract     PMID:17951731
(137) M. Mezei and M. Filizola, TRAJELIX: A computational tool for the geometric characterization of protein helices during molecular dynamics simulations. J. Computer-Aided Molecular Design, 20, 97-107 (2006).     View Abstract     DOI:10.1007/s10822-006-9039-1     PMID:16783601
(136) M.G. Alinchenko, A.V. Anikeenko, V.P. Voloshin, N.N. Medvedev, M. Mezei, L. Pártay, and P. Jedlovszky, Effect of cholesterol on the properties of phospholipid membranes.4. Interatomic voids. J. Phys. Chem. B, 109, 16490-16502 (2005).     View Abstract     DOI:10.1021/jp051832s
(135) A. Kentsis, M. Mezei, and R. Osman, Origin of the sequence dependent polyproline II structure in unfolded peptides. Proteins, 61, 769-776 (2005).     View Abstract     DOI:10.1002/prot.20655     PMID:16193481
(134) A. Buku, B.A. Condie, J.A. Price, and M. Mezei, [Ala12] MCD peptide: a lead peptide to inhibitors of IgE binding to mast cell receptors. Int. J. Pept. Res., 66, 132-137 (2005).     View Abstract     DOI:10.1021/jp040386q     PMID:16853097
(133) M. Fuxreiter, M. Mezei, I. Simon, and R. Osman, Role of interfacial waters in sequence discrimination by BamHI, Biophys. J., 89, 903-911 (2005).     View Abstract     DOI:10.1529/biophysj.105.063263     PMID:15894630     PMCID:PMC1366640
(132) P.J. Fleming, N.C. Fitzkee, M. Mezei, R. Srinivasan, and G.D. Rose, A novel method reveals that solvent water favors polyproline II over BETA-strand conformation in peptides and unfolded proteins: Conditional Hydrophobic Accessible Surface Area (CHASA) Protein Science, 14, 111-118 (2005).     View Abstract     DOI:10.1110/ps.041047005     PMID:15576559     PMCID:PMC2253334
(131) M.G. Alinchenko, A.V. Anikeenko, N.N. Medvedev, V.P. Voloshin, M. Mezei, and P. Jedlovszky, Morophology of voids in molecular systems. A Voronoi-Delaunay analysis of a simulated DMPC membrane. J. Phys. Chem. B, 108, 19056-19067 (2004).     View Abstract     DOI:10.1021/jp040386q
(130) A. Kentsis, M. Mezei, T. Gindin, and R. Osman, Unfolded state of polyalanine is a segmented polyproline II helix. Proteins, 55, 493-501 (2004).     View Abstract     DOI:10.1002/prot.20051     PMID:15103613
(129) M. Mezei, P.J. Fleming, R. Srinivasan, and G.D. Rose, Polyproline II helix is the preferred conformation for unfolded polyalanine in water. Proteins, 55, 502-507 (2004).     View Abstract     DOI:10.1002/prot.20050     PMID:15103614
(128) P. Jedlovszky, N.N. Medvedev, and M. Mezei, Effect of Cholesterol on the Properties of Phospholipid Membranes, 3. Local Lateral Structure. J. Phys. Chem. B, 108, 465-472 (2004).     View Abstract     DOI:10.1021/jp0307912
(127) M. Mezei, A novel fingerprint for the characterization of protein folds, Prot. Engng., 16, 713-715 (2003).     View Abstract     DOI:10.1093/protein/gzg100     PMID:14600199
(126) M. Mezei, An other 'clever' idea down the drain #2. CCP5, Infoweb, Daresbury Lab., (2003)     View Abstract     Get copy
(125) P. Jedlovszky, and M. Mezei, The effect of cholesterol on the properties of phospholipid membranes. 2. Free energy profile of small molecules. J. Phys. Chem. B, 105, 5322-5332 (2003).     View Abstract     DOI:10.1021/jp021951x
(124) P. Jedlovszky, and M. Mezei, The effect of cholesterol on the properties of phospholipid membranes. 1. Structural features. J. Phys. Chem. B, 105, 5311-5321 (2003).     View Abstract     DOI:10.1021/jp0219505
(123) M. Mezei, Efficient Monte Carlo sampling for long molecular chains using local moves, tested on a solvated lipid bilayer, J. Chem. Phys., 118, 3874-3879 (2003)     View Abstract     DOI:10.1063/1.1539839
(122) M. Mezei, A new method for mapping macromolecular topography, J. Mol. Graph. Model., 21, 463-472 (2003).     View Abstract     DOI:10.1016/S1093-3263(02)00203-6     PMID:12543141
(121) A. Kentsis, M. Mezei, and R. Osman, MC-PHS: A Monte Carlo implementation of the primary hydration shell for protein folding and design, Biophys. J, 84, 805-815 (2003).     View Abstract     DOI-OA:10.1016/S0006-3495(03)74900-5     PMID:12547765     PMCID:PMC1302661
(120) P. Jedlovszky, M. Mezei, and R. Vallauri, Comparison of polarizable and nonpolarizable models of hydrogen fluoride in liquid and supercritical states. A Monte Carlo simulation study, J. Chem. Phys., 115, 9883-9894 (2001).     View Abstract     DOI:10.1063/1.1413973
(119) M. Mezei, On the potential of Monte Carlo methods for simulating macromolecular assemblies, in "Third International Workshop for Methods for Macromolecular Modeling Conference Proceedings", H.H. Gan and T. Schlick, eds., pp 177-198, Springer, New York (2002),     View Abstract    Get preprint
(118) M. Mezei, Free Energy Simulations Over Creation/Annihilation Paths for a Flexible Solute, Molecular Simulation, 28, 39-44 (2001).     View Abstract    Get Preprint     DOI:10.1080/08927020211976
(117) P. Jedlovszky, and M. Mezei, Orientational Order of the Water Molecules Across a Fully Hydrated DMPC Bilayer. A Monte Carlo Simulation Study, J. Phys. Chem. B, 105, 3614-3623 (2001).     View Abstract     DOI:10.1021/jp001175y
(116) C.R. Watts, M. Mezei, R.F. Murphy, and S. Lovas, Conformational Space Comparison of GnRH and GnRH-III Using Molecular Dynamics and Cluster Analysis, J. Biomol. Struct. Dynam., 18, 733-748 (2001).     View Abstract     DOI:10.1080/07391102.2001.10506703
(115) H. Resat, and M. Mezei, Calculating the Local Solvent Chemical Potential in Crystal Hydrates, Phys. Rev. E, 62, 7031-7043 (2000).     View Abstract     DOI:10.1103/PhysRevE.62.7077
(114) P. Minary, P. Jedlovszky, M. Mezei, and L. Turi, A Comprehensive Liquid Simulation Study of Neat Formic Acid, J. Phys. Chem. B, 104, 8287-8294 (2000).     View Abstract     DOI:10.1021/jp000205u
(113) M. Mezei, A Novel Approach to the Calculation of the Free Energy Due to Molecular Flexibility, J. Math. Chem., 27, 235-250 (2000).     View Abstract     DOI:10.1023/A:1026480304559
(112) P. Jedlovszky, and M. Mezei, Calculation of the Free Energy Profile of H2O,O2, CO, CO2, NO and CHCl3 in a Lipid Bilayer with a Cavity Insertion Variant of the Widom Method, J. Am. Chem. Soc., 122, 5125-5131 (2000).     View Abstract     DOI:10.1021/ja000156z
(111) M. Mezei, Periodic Boundary Conditions: When is Eij ne Eji? Information Newsletter for Computer Simulation of Condensed Phases, CCP5, Infoweb Daresbury Lab., (2000).     View Abstract     Get copy
(110) M. Mezei, Finding of the Smallest Enclosing Cube to Improve Molecular Modeling, Information Newsletter for Computer Simulation of Condensed Phases, CCP5, Infoweb, Daresbury Lab., (2000).     View Abstract     Get copy
(109) P. Jedlovszky, M. Mezei, and R. Vallauri, A Molecular Level Explanation of the Density Maximum of Liquid Water from Computer Simulations with a polarizable potential model, Chem. Phys. Letters, 318, 155-160 (2000).     View Abstract     DOI:10.1016/S0009-2614(00)00002-6
(108) A.M. Sapse, M. Mezei, D.C. Jain, and C. Unson, Theoretical Studies of a Glucagon Fragment: Ser8-Asp9-Tyr10, Appendix in "Molecular orbital calculations for amino acids and peptides" by A.M. Sapse, Birkhäuser, Boston (2000).     View Abstract
(107) M. Mezei, Comment on "Molecular Dynamic Simulations in the Grand Canonical Ensemble: Formulation of a Bias Potential for umbrella sampling" Comparison of the Sampling Efficiency in the Grand Canonical Ensemble Using Molecular Dynamics and Cavity-Biased Monte Carlo, J. Chem. Phys., 112, 1059-1060 (2000).     View Abstract     DOI-OA:10.1063/1.480630
(106) P. Jedlovszky, and M. Mezei, Grand Canonical Ensemble Monte Carlo Simulation of a Lipid Bilayer Using Extension Biased Rotations, J. Chem. Phys., 111, 10770-10773 (1999).     View Abstract     DOI:10.1063/1.480442
(105) P. Jedlovszky, and M. Mezei, Computer Simulation Study of Liquid CH2F2 with a New Effective Pair Potential Model. J. Chem. Phys., 110, 2991-3002 (1999).     View Abstract     DOI:10.1063/1.477894
(104) M. Mezei, and F. Guarnieri, Computer Simulation Studies of the Fully Solvated Wild-Type and Mutated GnRH in Extended and B-turn Conformations. J. Biomol. Struct. Dynam., 16, 723-732 (1998).     View Abstract     DOI:10.1080/07391102.1998.10508284
(103) P. Jedlovszky, and M. Mezei, The Anisotropic Virial-Biased Sampling for Monte Carlo Simulations in the Isobaric-Isothermal Ensemble. Mol. Phys., 96, 293-296 (1999).     View Abstract     DOI:10.1080/00268979909482962
(102) M. Mezei, Chameleon Sequences in the PDB, Prot. Engng., 11, 411-414 (1998).     View Abstract     DOI-OA:10.1093/protein/11.6.411
(101) A.M. Sapse, M. Mezei, I. Karakhanov and D.C. Jain, Solvent Effect on the Conformation of the Hoechst 33258 Agent. J. Molecular Struct. (Theochem), 363, 25-30 (1997).     View Abstract    Get Copy
(100) M. Mezei, Optimal Position of the Solute for Simulations. J. Comp. Chem., 18, 812-815 (1997).     View Abstract     DOI:10.1002/(SICI)1096-987X(19970430)18:6<812::AID-JCC6>3.0.CO;2-V
(99) H. Resat, P.V. Maye, and M. Mezei, The Sensitivity of Conformational Free Energies of Alanine Dipeptide to Atomic Site Charges. Biopolymers, 41, 73-81 (1997).     View Abstract     DOI:10.1002/(SICI)1097-0282(199701)41:1<73::AID-BIP7>3.0.CO;2-#
(98) F. Guarnieri, and M. Mezei, Simulated Annealing of the Chemical Potential A General Procedure for Locating Bound Waters. Application to the Study of the Differential Hydration Propensities of the Major and Minor Groove of DNA. J. Am. Chem. Soc., 118, 8493-8494 (1996).     View Abstract     DOI:10.1021/ja961482a
(97) H. Resat, and M. Mezei, Grand Canonical Ensemble Monte Carlo Simulation of the dCpG/Proflavine Crystal Hydrate. Biophys. J., 71, 1179-1190 (1996).     View Abstract     DOI-OA:10.1016/S0006-3495(96)79322-0   PMCID:PMC1233585
(96) H. Resat, M. Mezei, and J.A. McCammon, Use of the Grand Canonical Ensemble in Potential of Mean Force Calculations. J. Phys. Chem., 100, 1426-1432 (1996).     View Abstract     DOI:10.1021/jp951496n
(95) P.V. Maye, and M. Mezei, Calculation of the Free Energy of Solvation of the Li+ and Na+ Ions in Water and Chloroform. J. Molecular Struct. (Theochem), 362, 317-324 (1996).     View Abstract     DOI:10.1016/0166-1280(95)04427-2
(94) H. Sun, M. Mezei, R. Fye, and C.J. Benham, Monte Carlo Analysis of Conformational Transitions in Superhelical DNA. J. Chem. Phys., 103, 8653-8665 (1995).     View Abstract     DOI:10.1063/1.470123
(93) M. Mezei, and G. Jancsó, Free-Energy Simulation Studies on the Hydration of Tetramethylurea and Tetramethylthiourea. Chem. Phys. Letters, 239, 237-240 (1995).     View Abstract     DOI:10.1016/0009-2614(95)00469-K
(92) R. Friedman and M. Mezei, The Sensitivities of Interionic Potential of Mean Forces Studied by Adaptive Umbrella Sampling. J. Chem. Phys., 102, 419-426 (1995).     View Abstract     DOI:10.1063/1.469418
(91) H. Resat, and M. Mezei, Grand Canonical Monte Carlo Simulation of Water Positions in Crystal Hydrates. J. Am. Chem. Soc., 116, 7451-7452 (1994).     View Abstract     DOI:10.1021/ja00095a076
(90) H. Resat, and M. Mezei, Studies on the Free Energy Calculations. II. Theoretical Approaches to Molecular Solvation. J. Chem. Phys., 101, 6126-6140 (1994).     View Abstract     DOI:10.1063/1.467328
(89) M. Mezei, and K. Bencsáth, Long-Range Contribution to Inverse-Distance and Morse Energy and Pressure Terms of a Molecular Liquid, Tested on Benzene. J. Math. Chem., 16, 61-71 (1994).     View Abstract     DOI:10.1007/BF01169196
(88) A.M. Sapse, M. Mezei, D.C. Jain, and C. Unson, An Ab Initio Study of Aspartic Acid and Glutamic Acid: Supplementary Evidence of Structural Requirements at Position 9 for Glucagon Activity. J. Molecular Struct. (Theochem), 306, 225-233 (1994).     View Abstract     DOI-OA:10.1016/0166-1280(94)80043-X    PMCID:PMC4291085
(87) M. Mezei, A Heuristic Procedure for the Detection of Locally Similar Substructures of Two Equivalent Structures. Prot. Engng., 7, 331-333 (1994).     View Abstract     DOI:10.1093/protein/7.3.331
(86) M. Mezei, Iso-Energy Cutoff for the Calculation of Interionic Potential of Mean Force in Water. Int. J. Quant. Chem., 52, 147-152 (1994).     View Abstract    Get Preprint     DOI:10.1002/qua.560520115
(85) H. Resat, and M. Mezei, Studies in the Free Energy Calculations. I. Thermodynamic Integration Using a Polynomial Path. J. Chem. Phys., 99, 6052-6061 (1993).     View Abstract     DOI:10.1063/1.465902
(84) M. Mezei, The Case for Keeping Simulated Clusters Spherical. Information Quarterly, CCP5, CCP5, Infoweb, Daresbury Lab., No 37, 38-40 (1993).     View Abstract     Get copy
(83) M. Mezei, The Effect of the Combined Volume on the Efficiency of Gibbs ensemble Simulations, Molecular Simulation, 11, 395-397 (1994).     View Abstract    Get Preprint     DOI:10.1080/08927029308022522
(82) M. Mezei, An Other 'Clever' Idea Down the Drain ... Information Quarterly, CCP5, Infoweb, Daresbury Lab., No 36, 24 (1993).     View Abstract     Get copy
(81) M. Mezei, Calculation of Solvation Free Energy Differences for Large Solute Change from Computer Simulations with Quadrature-Based Nearly Linear Thermodynamic Integration. Molecular Simulation, Special issue, invited contribution 10, 225-240 (1993).     View Abstract     DOI:10.1080/08927029308022166
(80) M. Mezei, Theoretical Calculation of the Liquid-Vapor Coexistence Curve of Water, Chloroform and Methanol with the Cavity-Biased Monte Carlo Method in the Gibbs Ensemble, Molecular Simulation, 9, 257-267 (1992).     View Abstract    Get Preprint     DOI:10.1080/08927029208047432
(79) M. Mezei, Efficient Calculation of the Pressure in the Canonical Ensemble for Inverse Power Central Forces, Information Quarterly, CCP5, Infoweb, Daresbury Lab., No 34, 46-47 (1992).     View Abstract     Get copy
(78) M. Mezei, Determining Nearest Image in non-Orthogonal Periodic Systems, Information Quarterly, CCP5, Infoweb, Daresbury Lab., No 34, 48-51 (1992).     View Abstract     Get copy
(77) M. Mezei, Polynomial Path for the Calculation of Liquid State Free Energies from Computer Simulations Tested on Liquid Water, J. Comp. Chem., 13, 651-656 (1992).     View Abstract    Get Preprint     DOI:10.1002/jcc.540130515
(76) M. Mezei, Free-Energy Simulations for the Study of Proton Transfer in Solutions, Proton Transfer in Hydrogen-Bonded Systems, 273-280, T. Bountis, ed., Plenum, New York (1992).     View Abstract    Get Copy
(75) M. Mezei, On the Possibility of Obtaining an Effective Pairwise Additive Intermolecular Pontential via an Ab-initio Route by Fitting to a Cooperative Model of Condensed Phase Configurations, J. Phys. Chem., 95, 7043-7049 (1991).     View Abstract     DOI:10.1021/j100171a059
(74) J.J. Dannenberg, and M. Mezei, Reply to the Comment on the Application of Basis Set Superposition Error to ab Initio Calculation of Water Dimer, J. Phys. Chem., 95, 6396-6398 (1991).     View Abstract     DOI:10.1021/j100332a003
(73) T. Schlik, S. Figueroa, and M. Mezei, A Molecular Dynamics Simulation of a Water Droplet by the Implicit-Euler/Langevin Scheme, J. Chem. Phys., 94, 2118-2130 (1991).     View Abstract     DOI:10.1063/1.459935
(72) M. Mezei, Distance-Scaled Force Biased Monte Carlo Simulation for Solutions Containing a Strongly Interacting Solute, Molecular Simulation, 5, 405-408 (1991).     View Abstract     DOI:10.1080/08927029108022425
(71) M. Mezei, The Theory of Hydrogen Bonding in Water, Physics of Many-Particle Systems, Vol. 19, 37-50, E.S. Kryachko, ed., Naukova Dumka, Kiev (1991).     View Abstract Preprint (PDF)
(70) M. Mezei, and A. Ben-Naim, Calculation of the Solvent Contribution to the Potential of Mean Force Between Water Molecules in Fixed Relative Orientation in Liquid Water, J. Chem. Phys., 92, 1359-1361 (1990).     View Abstract     DOI:10.1063/1.458146
(69) M.S. Broido, and M. Mezei, Computational analysis of the Effects of Site-Specific Phosphate Alkylation in the DNA Oligomer, {d-[GGAATTCC]}2 Biopolymers, 29, 597-607 (1990).     View Abstract    Get Preprint     DOI:10.1002/bip.360290313
(68) M. Mezei, Evaluation of the Adaptive Umbrella Sampling Method, Molecular Simulation, 3, 301-313 (1989).     View Abstract     DOI:10.1080/08927028908031382
(67) M. Mezei, and J.J. Dannenberg, An Evaluation of Water-Water Analytical Potentials in the Region of Low Energy Trifurcated Structures, J. Phys. Chem., 92, 5860-5861 (1988).     View Abstract     DOI:10.1021/j100332a003
(66) M. Mezei, Direct Calculation of the Excess Free Energy of the Dense Lennard-Jones Fluid with Nonlinear Thermodynamic Integration, Molecular Simulation, 2, 201-207 (1989).     View Abstract     DOI:10.1080/08927028908031368
(65) M. Mezei, Test of the Overlap Ratio Method on the Calculation of the Aqueous Hydration Free Energy Difference Between Acetone and Dimethyl Amine, Mol. Phys., 65, 219-223 (1988).     View Abstract     DOI:10.1080/00268978800100971
(64) M. Mezei, Modified Proximity Criterion for the Analysis of the Solvation Environment of a Polyfunctional Solute, Molecular Simulation, 1, 327-332 (1988).     View Abstract     DOI:10.1080/08927028808080954
(63) M. Mezei, Near-Neighbour Algorithm in Metropolis Monte Carlo Simulations, Molecular Simulation, 1, 169-171 (1988).     View Abstract     DOI:10.1080/08927028808080940
(62) B. Jayaram, M. Mezei, and D.L. Beveridge, Conformational Stability of the Dimethylphosphate Anion in Water: Liquid State Free Energy Simulations, J. Am. Chem. Soc., 110, 1691-1694 (1988).     View Abstract     DOI:10.1021/ja00214a005
(61) M. Mezei, K. Bencsáth, S. Goldman, and S. Singh, The Detailed Balance Energy-Scaled Displacement Monte Carlo Algorithm, Molecular Simulation, 1, 87-93 (1987).     View Abstract    Get Preprint     DOI:10.1080/08927028708080933
(60) M. Mezei, The Finite Difference Thermodynamic Integration, Tested on Calculating the Hydration Free Energy Difference Between Acetone and Dimethylamine in Water, J. Chem. Phys., 86, 7084-7088 (1987).     View Abstract     DOI:10.1063/1.452357
(59) B. Jayaram, M. Mezei, and D.L. Beveridge, Monte Carlo Study of the Aqueous Hydration of Dimethyl Phosphate in the gg, gt and tt Conformations, J. Comp. Chem., 8, 917-942 (1987).     View Abstract     DOI:10.1002/jcc.540080702
(58) M. Mezei, Grand-Canonical Ensemble Monte Carlo Simulation of Dense Fluids: Lennard-Jones, Soft Spheres and Water, Mol. Phys., 61, 565-582 (1987); Erratum, 67, 1207-1208 (1989).     View Abstract    Get Erratum     DOI:10.1080/00268978700101321
(57) M. Mezei, A Comment on Debugging Monte Carlo Programs, Information Quarterly, CCP5, Infoweb, Daresbury Lab., No 23, 33-37 (1986).     View Abstract     Get copy
(56) Reprint with permission of (48), Int. J. Quant. Chem., XXIX, 1513-1523 (1986).     View Abstract     DOI:10.1002/qua.560290542
(55) M. Mezei, S.W. Harrison, G. Ravishanker, and D.L. Beveridge, Monte Carlo Studies of the Aqueous Hydration of Cis and Trans N-Methyl-Acetamide: Sensitivity of Results to Convergence and to Choice of Intermolecular Potential Functions, Israel J. of Chem., 27, 163-172 (1986).     View Abstract     DOI:10.1002/ijch.198600025
(54) M. Mezei, and D.L. Beveridge, Free Energy Simulations, Ann. Acad. Sci N.Y., 482, 1-23 (1986).     View Abstract    Get Preprint     DOI:10.1111/j.1749-6632.1986.tb20933.x
(53) M. Mezei, Adaptive Umbrella Sampling: Self-Consistent Determination of the Non-Boltzmann Bias, J. Comp. Phys. 68, 237-248 (1987).     View Abstract     DOI:10.1016/0021-9991(87)90054-4
(52) E.S. Campbell, and M. Mezei, An Algorithm for the Calculation of the Net Induction Energy and Induced Multipole Tensors in a Set of Charge Distributions with Non-Linear Contributions of All Potentials of External Fields and Both Permanent and Induced Multipoles, Mol. Phys., 57, 1201-1218 (1986).     View Abstract     DOI:10.1080/00268978600100861
(51) G. Ravishanker, M. Mezei, and D.L. Beveridge, Conformational Stability and Flexiblity of the Ala Dipeptide in Free Space and Water: Monte Carlo Computer Simulation Studies, J. Comp. Chem., 7, 345-348 (1986).     View Abstract     DOI:10.1002/jcc.540070311
(50) D.L. Beveridge, G. Ravishanker, M. Mezei, and B. Gedulin, Solvent Effect on Conformational Stability in the Ala Dipeptide: Full Free Energy Simulations, J. Biomol. Struct. Dynam., III, 237-252 (1986).     View Abstract
(49) M. Mezei, and D.L. Beveridge, Structural Chemistry of Biomolecular Hydration via Computer Simulation: The Proximity Criterion, Methods in Enzymology, 127, L. Packer, ed., 22-47 (1985).     View Abstract     DOI:10.1016/0076-6879(86)27005-6
(48) D.L. Beveridge, M. Mezei, G. Ravishanker, and B. Jayaram, Free Energy Simulations: Applications to the Study of Liquid Water, Hydrophobic Interactions and Solvent Effects on Conformational Stability, J. of Biosciences, 8, 167-178 (1985).     View Abstract     DOI:10.1007/BF02703974
(47) D.L. Beveridge, and M. Mezei, Free Energy Simulations: The Coupling Parameter Approach and Topographical Transition Coordinates, in the Proceedings of a Workshop on Molecular Dynamics and Protein Structure, J. Hermans and W. van Gunsteren, eds., Polycrystal Book Services, Crystal Springs, Ill. (1985).     View Abstract
(46) M. Mezei, and R.J. Speedy, Pentagon-Pentagon Correlations in Water, J. Phys. Chem., 89, 171-175 (1985).     View Abstract     DOI:10.1021/j100247a035
(45) M. Mezei, P.K. Mehrotra, and D.L. Beveridge, Monte Carlo Determination of the Free Energy and Internal Energy of Hydration for the Ala Dipeptide at 25oC, J. Am. Chem. Soc., 107, 2239-2245 (1985).     View Abstract     DOI:10.1021/ja00294a005
(44) M. Mezei, and R.J. Speedy, Simulation Studies of the Dihedral Angle in Water, J. Phys. Chem., 88, 3180-3182 (1984).     View Abstract     DOI:10.1021/j150659a008
(43) M. Mezei, and D.L. Beveridge, Generic Solvation Sites in a Crystal, J. Comp. Chem., 6, 523-527 (1984).     View Abstract    Get Preprint     DOI:10.1002/jcc.540050604
(42) P.K. Mehrotra, M. Mezei, and D.L. Beveridge, Monte Carlo Determination of the Internal Energies of Hydration for the Ala Dipeptide in the C7, C5, aR and PII Conformations, Int. J. Quant. Chem., 11, 301-308 (1984).     View Abstract     DOI:10.1080/07391102.1984.10507565
(41) D.L. Beveridge, P.V. Maye, B. Jayaram, G. Ravishanker, and M. Mezei, Aqueous Hydration of Nucleic Acid Constituents: Monte Carlo Computer Simulation Studies, J. Biomol. Struct. Dynam., 2, 261-270 (1984).     View Abstract     DOI:10.1080/07391102.1984.10507565
(40) G. Ravishanker, P.K. Mehrotra, M. Mezei, and D.L. Beveridge, Aqueous Hydration of Benzene, J. Am. Chem. Soc., 106, 4102-4108 (1984).     View Abstract     DOI:10.1021/ja00327a006
(39) M. Mezei, P.K. Mehrotra, and D.L. Beveridge, Aqueous Hydration of the Glycine Zwitterion, J. Biomol. Struct. Dynam., 2, 1-27 (1984).     View Abstract     DOI:10.1080/07391102.1984.10507543
(38) M. Mezei, D.L. Beveridge, H.M. Berman, J.M. Goodfellow, J.L. Finney, and S. Neidle, Monte Carlo Studies on Water in the dCpG/Proflavin Crystal Hydrate, J. Biomol. Struct. Dynam., 1, 287-297 (1983).     View Abstract     DOI:10.1080/07391102.1983.10507440
(37) M. Mezei, Comparison of the Percolation Model with the Computer Simulation Results on Different Water Models, Mol. Phys., 52, 1003-1010 (1984).     View Abstract     DOI:10.1080/00268978400101731
(36) D.L. Beveridge, G. Ravishanker, and M. Mezei, Solvent Separated Hydropobic Interactions, in "Structure and Dynamics of Proteins and Nucleic Acids", E. Clementi, ed., Adenine Press, New York, 477-483 (1983).     View Abstract
(35) D.L. Beveridge, M. Mezei, P.K. Mehrotra, F.T. Marchese, G. Ravishanker, T. Vasu, and S. Swaminathan, Monte Carlo Computer Simulation Studies of the Equilibrium Properties and Structure of Liquid Water, in "Molecular-Based Study and Prediction of Fluid Properties", J.M. Haile, and G.A. Mansoori, eds., (American Chemical Society) Vol. 204, 297-351 (1983).     View Abstract     DOI:10.1021/bk-1978-0086.ch016
(34) M. Mezei, Virial-Bias Monte Carlo Methods: Efficient Sampling in the (T,P,N) Ensemble, Mol. Phys., 48, 1075-1082 (1983).     View Abstract     DOI:10.1080/00268978300100761
(33) D.L. Beveridge, G. Ravishanker, and M. Mezei, Monte Carlo Computer Simulation Study of the Hydrophobic effect: Potential of Mean Force for [(CH4)2]aq at 25oC and 50oC, J. Chem. Soc. Faraday Trans., 17, 79-91 (1982).     View Abstract    Get Copy
(32) M. Mezei, Excess Free Energy of Different Water Models Computed by Monte Carlo Methods, Mol. Phys., 47, 1307-1315 (1982); Erratum, 67, 1205-1206 (1989).     View Abstract    Get Erratum     DOI:10.1080/00268978200100992
(31) P.K. Mehrotra, M. Mezei, and D.L. Beveridge, Convergence Acceleration in Monte Carlo Computer Simulation on Water and Aqueous Solutions, J. Chem. Phys., 78, 3156-3166 (1983).     View Abstract     DOI:10.1063/1.445231
(30) E.S. Campbell, and M. Mezei, Torque Algorithms: The Permanent Multipole and Induced Dipole Vector Contributions in a Set of Charge Distributions, J. Comp. Phys. 47, 245-257 (1982).     View Abstract     DOI:10.1016/0021-9991(82)90077-8
(29) P.K. Mehrotra, M. Mezei, and D.L. Beveridge, Preliminary Results on Convergence Acceleration in Monte Carlo Computer Simulation on Water and Aqueous Solutions, Proceedings of a Conference on Organic and Biological Molecules, NRCC, University of California, Berkeley, 63-73 (1981).     View Abstract
(28) M. Mezei, and D.L. Beveridge, Further Quasicomponent Distribution Function Analysis of Liquid Water. Temperature Dependence of the Results, J. Chem. Phys., 76, 593-600 (1982).     View Abstract     DOI:10.1063/1.442707
(27) M. Mezei, and D.L. Beveridge, Monte Carlo Studies of the Structure of Dilute Aqueous Solution of Li+, Na+, K+, F-, Cl- Ions, J. Chem. Phys., 74, 6902-6910 (1981).     View Abstract     DOI:10.1063/1.441101
(26) D.L. Beveridge, M. Mezei, P.K. Mehrotra, F.T. Marchese, T.R. Vasu, and G. Ravishanker, Liquid State Computer Simulation Studies of Biomolecular Solvation Problems, Ann. N.Y. Acad. Sci., 367, 108-131 (1981).     View Abstract     DOI:10.1111/j.1749-6632.1981.tb50564.x
(25) M. Mezei, and D.L. Beveridge, Theoretical Studies of Hydrogen Bonding in Liquid Water and Dilute Aqueous Solutions. J. Chem. Phys., 74, 622-632 (1981).     View Abstract     DOI:10.1063/1.440819
(24) E.S. Campbell and M. Mezei, A cooperative calculation and analysis of electric fields, induced dipole vectors and lattice energies for rotationally ordered ices IX, II and disordered Ih, Mol. Phys., 41, 883-905 (1981).     View Abstract     DOI:10.1080/00268978000103231
(23) M. Mezei, On the Selection of the Particle to be Perturbed in the Monte Carlo Method, J. Comp. Phys. 39, 128-136 (1981).     View Abstract     DOI:10.1016/0021-9991(81)90141-8
(22) M. Mezei, Estimation of the Difference Between Molecular Dynamics and Monte Carlo Averages Due to the Truncation of the Potential, Chem. Phys. Letters, 74, 105-107 (1980).     View Abstract     DOI:10.1016/0009-2614(80)85024-X
(21) M. Mezei, A Cavity-Biased (T,V,m) Monte Carlo Method for the Computer Simulation of Fluids, Mol. Phys., 40, 901-906 (1980).     View Abstract     DOI:10.1080/00268978000101971
(20) M. Mezei, S. Swaminathan, D.L. Beveridge, Convergence Characteristics of the Conventional Metropolis Monte Carlo Method on Liquid Water, J. Chem. Phys., 71, 3366-3373 (1979).     View Abstract     DOI:10.1063/1.438725
(19) D.L. Beveridge, M. Mezei, S. Swaminathan, and S.W. Harrison, Monte Carlo Studies of the Structure of Liquid Water and Dilute Aqueous Solutions. "Computer Modeling of Matter", P.G. Lykos, ed.; ACS Symposium Series, 86, 191-218 American Chemical Society, Washington D.C. (1978).     View Abstract     DOI:10.1021/bk-1978-0086.ch016
(18) E.S. Campbell, and M. Mezei, Computer Algorithms and Programs for Permanent Multipole and Induced Dipole Vectors in Crystals, J. Comp. Phys. 29, 297-301 (1978).     View Abstract     DOI:10.1016/0021-9991(78)90161-4
(17) M. Mezei, S. Swaminathan, and D.L. Beveridge, Ab Initio Calculation of the Free Energy of Water, J. Am. Chem. Soc., 100, 3255-3256 (1978).     View Abstract     DOI:10.1021/ja00478a070
(16) E.S. Campbell, and M. Mezei, Use of a non Pair-Additive Intermolecular Potential Function to Fit Quantum-Mechanical Data on Water Molecule Interactions, J. Chem. Phys., 67, 2338-2344 (1977).     View Abstract     DOI:10.1063/1.435069
(15) M. Mezei, and E.S. Campbell, Efficient Multipole Expansion: Choice of Order and Density Partitioning Techniques, Theoret. Chim. Acta (Berl.), 43, 227-237 (1977).     View Abstract     DOI:10.1007/BF00551548
(14) E.S. Campbell, and M. Mezei, Efficient Construction of Directional Derivatives of a Function of a Vector Magnitude and Maxwell's Invariant Multipole Form, J. Comp. Phys. 21, 114-122 (1976).     View Abstract     DOI:10.1016/0021-9991(76)90022-X
(13) M. Mezei, and E.S. Campbell, A Computational Procedure for Obtaining the Poles of a Spherical Harmonics of Order N; Application to the Multipole Expansion of Electrostatic Interaction, J. Comp. Phys. 20, 110-116 (1976).     View Abstract     DOI:10.1016/0021-9991(76)90105-4
(12) M. Mezei, New Approximate Solution of the Spin-Free Schrodinger Equation, Advantageous on a not One-Particle Basis Set, Phys. Rev. A, 13, 23-26 (1976).     DOI:10.1103/PhysRevA.13.23
(11) Zs. Esztergár, and M. Mezei, A számitástechnika kémiai alkalmazása, (Computers in Chemistry), III, Az Algol programozási nyelv (The Algol programming language) Magyar Kémikusok Lapja (Journal of the Hungarian Chemists'), 28, 142-151 (1973).     View Abstract    Get Copy
(10) P. Benedek, and M. Mezei, A számitástechnika kémiai alkalmazása, (Computers in Chemistry), II, Számitási algoritmus,számitási folyamatábra (Computational algorithm, computational flow chart), Magyar Kémikusok Lapja (Journal of the Hungarian Chemists'), 28, 99-103 (1973);     View Abstract    Get Copy
(9) P. Benedek, and M. Mezei, A számitástechnika kémiai alkalmazása, (Computers in Chemistry), I, Az elektronikus számitógépekröl (On the electronic computers), Magyar Kémikusok Lapja (Journal of the Hungarian Chemists'), 28, 29-35 (1973)     View Abstract    Get Copy
(8) M. Mezei, The Error of a Function Approximation Based on Random Selected Points, J. Inst. Maths. Applics., 12, 97-102 (1973).     View Abstract    Get Preprint     DOI-OA:10.1093/imamat/12.1.97
(7) M. Mezei, and T. Szondy, On the Possibility of Replacing the Backward Transformation of the Modified Simplex Method by a Forward Transformation, J. Inst. Maths. Applics., 11, 339-342 (1973).     View Abstract    Get Preprint     DOI-OA:10.1093/imamat/11.3.339
(6) T. Szondy, M. Hegyi, V. Lengyel, M. Mezei, and E. Kapuy, Determination of Many-Particle Integrals by the Method of Distance Functions, Theoret. Chim. Acta (Berl.), 33, 249-261 (1974).     View Abstract     DOI:10.1007/BF00551259
(5) M.G. Hegyi, M. Mezei, and T. Szondy, Determination of Molecular Properties by the Method of Moments, III, Theoret. Chim. Acta (Berl.), 21, 168-175 (1971).     View Abstract     DOI:10.1007/BF00530214
(4) M.G. Hegyi, M. Mezei, and T. Szondy, Determination of Molecular Properties by the Method of Moments, II, Theoret. Chim. Acta (Berl.), 15, 283-292 (1969).     View Abstract     DOI:10.1007/BF00529841
(3) M.G. Hegyi, M. Mezei, and T. Szondy, Determination of Molecular Properties by the Method of Moments, I, Theoret. Chim. Acta (Berl.), 15, 273-282 (1969).     View Abstract     DOI:10.1007/BF00529840
(2) M. Mezei, and P. Pulay, Calculation of Force Constants with the Maximum Overlap Method, II Acta Chimica Acad. Sci. Hungaricae,. 57, 331-335 (1968).     View Abstract    Get Preprint
(1) M. Mezei, and P. Pulay, Calculation of Force Constants with the Maximum Overlap Method, I Acta Chimica Acad. Sci. Hungaricae, 56, 167-173 (1968)     View Abstract    Get Preprint
(0) M. Mezei, Studies with the Local Energy Method, Ph.D. Thesis, Eötvös Loránd University (1971)    Get Copy
Last modified: 10/22/2024 (MM)