Articles on the methodologies implemented in the MMC program

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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  

Full publication list of Mihaly Mezei

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Last modified: 11/07/2020 (MM)