Calculating free energies using average force

Comparison of simple potential functions for simulating liquid water

1983 • 37,746 citations

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

1977 • 19,896 citations

THE weighted histogram analysis method for free‐energy calculations on biomolecules. I. The method

1992 • 6,255 citations

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

1977 • 5,626 citations

Understanding Molecular Simulation

1997 • 5,618 citations

Nonequilibrium Equality for Free Energy Differences

1997 • 4,832 citations

Nosé–Hoover chains: The canonical ensemble via continuous dynamics

1992 • 4,693 citations

Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations

1983 • 2,842 citations

Optimized intermolecular potential functions for liquid hydrocarbons

1984 • 2,198 citations

Introduction to Modern Statistical Mechanics

1988 • 2,063 citations

Equilibrium free-energy differences from nonequilibrium measurements: A master-equation approach

1997 • 1,275 citations

Multidimensional free‐energy calculations using the weighted histogram analysis method

1995 • 817 citations

Theory of the hydrophobic effect

1977 • 812 citations

Free energy from constrained molecular dynamics

1998 • 805 citations

Simulation of water transport through a lipid membrane

1994 • 795 citations

Computer Simulation of Biomolecular Systems: Theoretical and Experimental Applications

1989 • 439 citations

Lectures on Differential Geometry

1999 • 438 citations

Exploring the energy landscape of a ? hairpin in explicit solvent

2001 • 342 citations

Free energy calculations on dimer stability of the HIV protease using molecular dynamics and a continuum solvent model

2000 • 310 citations

Solution conformations and thermodynamics of structured peptides: molecular dynamics simulation with an implicit solvation model

1998 • 243 citations

Novel methods of sampling phase space in the simulation of biological systems

1997 • 219 citations

Improving the efficiency of the configurational-bias Monte Carlo algorithm

1998 • 202 citations

Computational Molecular Biology

1999 • 183 citations

The calculation of free-energy differences by constrained molecular-dynamics simulations

1998 • 180 citations

Mechanism of Unassisted Ion Transport across Membrane Bilayers

1996 • 162 citations

Calculating Free Energies Using a Scaled-Force Molecular Dynamics Algorithm

2002 • 140 citations

Flexible Docking and Design

1995 • 137 citations

Simulations of protein folding and unfolding

1998 • 134 citations

Excess chemical potential of small solutes across water–membrane and water–hexane interfaces

1996 • 120 citations

Theory of Hydrophobic Effects

1985 • 112 citations

Thermodynamic integration of the free energy along a reaction coordinate in Cartesian coordinates

2000 • 106 citations

The influence of temperature on pairwise hydrophobic interactions of methane-like particles: A molecular dynamics study of free energy

1996 • 92 citations

Free energy as the potential of mean constraint force

1996 • 81 citations

A reexamination of the hydrophobic effect: Exploring the role of the solvent model in computing the methane–methane potential of mean force

1997 • 70 citations

Introduction to Modern Statistics.

1958 • 60 citations

Efficient schemes to compute diffusive barrier crossing rates

1997 • 59 citations

Free energy from molecular dynamics with multiple constraints

2000 • 56 citations

Holonomic constraint contributions to free energy differences from thermodynamic integration molecular dynamics simulations

1992 • 54 citations

Free energy from molecular dynamics with multiple constraints

2000 • 44 citations

Isomerization reaction dynamics and equilibrium at the liquid–vapor interface of water. A molecular-dynamics study

1993 • 42 citations

Molecular modeling of protocellular functions.

1996 • 15 citations

Interactions of Small Molecules and Peptides with Membranes

1999 • 7 citations

Conformational analysis of GpA and GpAp in aqueous solution by molecular dynamics and statistical methods 1 1Edited by A. R. Fersht

1998 • 6 citations