| Comparison of a quantum random number generator with seudorandom number generators for their use in molecular Monte Carlo simulations (with D. Ghersi, A. Parakh) | |||
| J. Comput. Chem., Vol. 38, 2613-2720 (2017) | View Abstract | DOI:10.1002/jcc.25065 | |
| Automatic determination of stepsize parameters in Monte Carlo simulations, tested on a bromodomain-binding octapeptide (with J.R. Banfelder, J.A. Speidel) | |||
| Algorithms, Vol. 2, 215-226 (2009) | View Abstract | DOI-OA:10.3390/a2010215 | Download PDF |
| Prediction of protein loop structures using a local move Monte Carlo approach and a grid-based force field (with M. Cui, R. Osman) | |||
| Protein Eng. Des. Sel., Vol. 21, 729-735 (2008) | View Abstract | DOI-OA:10.1093/protein/gzn056 | Download PDF |
| Automatic Control of Solvent Density in Grand Canonical Ensemble Monte Carlo Simulation (with J A. Speidel, J.R. Banfelder) | |||
| J. Chem. Theory and Comp., Vol. 2, 1429-1434 (2006) | View Abstract | DOI:10.1021/ct0600363 | |
| Efficient Monte Carlo sampling of long molecular chains using local moves, tested on a solvated lipid bilayer | |||
| J. Chem. Phys., Vol. 118, 3874-3879 (2003) | View Abstract | DOI:10.1063/1.1539839 | |
| A new method for mapping macromolecular topography | |||
| J. Molec. Graphics and Modeling,` Vol. 21, 463-472 (2003) | View Abstract | DOI:10.1016/S1093-3263(02)00203-6 | |
| MC-PHS: A Monte Carlo implementation of the primary hydration shell for protein folding and design (with A. Kentsis, R. Osman) | |||
| Biophys. J., Vol. 84, 805-915 (2003) | View Abstract | DOI:10.1016/S0006-3495(03)74900-5 | |
| The Anisotropic Virial-Biased Sampling for Monte Carlo Simulations in the Isobaric-Isothermal Ensemble` (with P. Jedlovszky), | |||
| Mol. Phys., Vol. 96, 293-296 (1999) | View Abstract | DOI: 10.1080/00268979909482962 | |
| Grand canonical ensemble Monte Carlo simulation of a lipid bilayer using extension biased rotations (with P. Jedlovszky), | |||
| J. Chem. Phys., Vol. 112, 10770-10773 (1999) | View Abstract | DOI: 10.1063/1.480442 | |
| Polynomial Path for the Calculation of Liquid State Free Energies from Computer Simulations Tested on Liquid Water | |||
| J. Comput. Chem., Vol. 13, 651-656 (1992) | View Abstract | DOI: 10.1002/jcc.540130515 | |
| Distance-scaled force biased Monte Carlo simulations for solutions containing a strongly interacting solute | |||
| Molecular Simulation, Vol. 5, 405-408 (1991) | View Abstract | DOI: 10.1080/08927029108022425 | |
| Direct calculation of excess free energy of the dense Lennard-Jones fluid | |||
| Molecular Simulation, Vol. 2, 201-207 (1989) | View Abstract | DOI: 10.1080/08927028908031368 | |
| Evaluation of the adaptive umbrella sampling method | Molecular Simulation, Vol. 3, 301-313 (1989) | View Abstract | DOI: 10.1080/08927028908031382 |
| Test of the overlap ratio method on the calculation of the aqueous hydration free energy difference between acetone and dimethyl amine | |||
| Molec. Phys., Vol. 65, 219-223 (1988) | View Abstract | DOI: 10.1080/00268978800100971 | |
| A near-neighbour algorithm for Metropolis Monte Carlo simulations | |||
| Molecular Simulation, Vol. 1, 169-171 (1988) | View Abstract | DOI: 10.1080/08927028808080940 | |
| Modified proximity criteria for the analysis of the solvation of a polyfunctional solute | |||
| Molecular Simulation, Vol. 1, 327-332 (1988) | View Abstract | DOI: 10.1080/08927028808080954 | |
| Adaptive umbrella sampling: self-consistent determination of the non-Boltzmann bias | |||
| J. Comput. Physics, Vol. 68, 237-240 (1987) | View Abstract | DOI: 10.1016/0021-9991(87)90054-4 | |
| The finite difference thermodynamic integration tested on calculating the hydration free energy difference between acetone and dimethyl amine in water | |||
| J. Chem. Phys., Vol. 86, 7084-7088 (1987) | View Abstract | DOI: 10.1063/1.452357 | |
| Grand-canonical ensemble Monte Carlo simulation of dense fluids: Lennard-Jones, soft spheres and water | |||
| Molec. Phys., Vol. 61, 565-582 (1987) | View Abstract | DOI: 10.1080/00268978700101321 | Erratum: Vol. 67, 1207-1208 (1989) |
| Free energy simulations (with D.L. Beveridge) | Annals of the NY Acad. Sci., Vol. 482, 1-23 (1986) | View Abstract | DOI: 10.1111/j.1749-6632.1986.tb20933.x |
| A comment on debugging Monte Carlo programs | |||
| CCP5 Newsletter, Number 23, (1986) | View Abstract | Download PDF | |
| Generic solvent sites in a crystal (with D.L. Beveridge) | |||
| J. Comput. Chem., Vol. 5, 523-527 (1984) | View Abstract | DOI: 10.1002/jcc.540050604 | |
| On the selection of the particle to be perturbed in the Monte Carlo method | |||
| J. Comput. Physics, Vol. 39, 128-136 (1981) | View Abstract | DOI: 10.1016/0021-9991(81)90141-8 | |
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Last modified: 11/07/2020 (MM)