A selectively enhanced multicanonical molecular dynamics method for conformational sampling of peptides in realistic water molecules

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

1995 • 12,826 citations

Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling

1977 • 5,626 citations

New Monte Carlo technique for studying phase transitions

1988 • 2,556 citations

Solvation energy in protein folding and binding

1986 • 1,853 citations

Simulated Tempering: A New Monte Carlo Scheme

1992 • 1,767 citations

Multicanonical ensemble: A new approach to simulate first-order phase transitions

1992 • 1,528 citations

Molecular Dynamics Study of Liquid Water

1971 • 1,365 citations

Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid

1974 • 1,340 citations

Constant Temperature Molecular Dynamics Methods

1991 • 1,338 citations

Multicanonical algorithms for first order phase transitions

1991 • 1,151 citations

New approach to Monte Carlo calculation of the free energy: Method of expanded ensembles

1992 • 1,011 citations

Accessible surface areas as a measure of the thermodynamic parameters of hydration of peptides.

1987 • 737 citations

High-Strain-Rate Plastic Flow Studied via Nonequilibrium Molecular Dynamics

1982 • 611 citations

New Monte Carlo algorithm: Entropic sampling

1993 • 559 citations

Computer ‘‘experiment’’ for nonlinear thermodynamics of Couette flow

1983 • 485 citations

Multicanonical Ensemble Generated by Molecular Dynamics Simulation for Enhanced Conformational Sampling of Peptides

1997 • 394 citations

Prediction of peptide conformation by multicanonical algorithm: New approach to the multiple‐minima problem

1993 • 385 citations

A comparison of constant energy, constant temperature and constant pressure ensembles in molecular dynamics simulations of atomic liquids

1984 • 373 citations

Computation of electrostatic forces on solvated molecules using the Poisson-Boltzmann equation

1993 • 335 citations

Multidimensional adaptive umbrella sampling: Applications to main chain and side chain peptide conformations

1997 • 320 citations

Molecular dynamics, Langevin and hydrid Monte Carlo simulations in a multicanonical ensemble

1996 • 286 citations

An Effective Solvation Term Based on Atomic Occupancies for Use in Protein Simulations

1993 • 264 citations

Monte Carlo Simulation of a First-Order Transition for Protein Folding

1994 • 219 citations

Thermodynamics of Helix-Coil Transitions Studied by Multicanonical Algorithms

1995 • 193 citations

Presto(protein engineering simulator): A vectorized molecular mechanics program for biopolymers

1992 • 180 citations

Numerical comparisons of three recently proposed algorithms in the protein folding problem

1997 • 168 citations

Monte Carlo Simulation and Global Optimization without Parameters

1995 • 134 citations

Incorporating solvent and ion screening into molecular dynamics using the finite‐difference Poisson–Boltzmann method

1991 • 128 citations

Method for free‐energy calculations using iterative techniques

1996 • 113 citations

Molecular dynamics simulation with a continuum electrostatic model of the solvent

1995 • 97 citations

Flexible docking of a ligand peptide to a receptor protein by multicanonical molecular dynamics simulation

1997 • 84 citations

Reverse turns in blocked dipeptides are intrinsically unstable in water

1990 • 78 citations

Two-component multicanonical Monte Carlo method for effective conformation sampling

1997 • 66 citations

Enhanced conformational sampling in Monte Carlo simulations of proteins: application to a constrained peptide.

1995 • 59 citations

Monte Carlo entropic sampling for the study of metastable states and relaxation paths

1997 • 45 citations