Fast-growth thermodynamic integration: Error and efficiency analysis

Equation of State Calculations by Fast Computing Machines

1953 • 34,935 citations

Computer Simulation of Liquids

2017 • 20,627 citations

The missing term in effective pair potentials

1987 • 12,201 citations

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

1992 • 6,255 citations

Die Berechnung optischer und elektrostatischer Gitterpotentiale

1921 • 5,649 citations

Nonequilibrium Equality for Free Energy Differences

1997 • 4,832 citations

Statistical Mechanics of Fluid Mixtures

1935 • 3,283 citations

Reversible Unfolding of Individual Titin Immunoglobulin Domains by AFM

1997 • 2,985 citations

High-Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases

1954 • 2,894 citations

Efficient estimation of free energy differences from Monte Carlo data

1976 • 2,640 citations

Optimized Monte Carlo data analysis

1989 • 2,506 citations

Optimized intermolecular potential functions for liquid hydrocarbons

1984 • 2,198 citations

Free energy calculations: Applications to chemical and biochemical phenomena

1993 • 2,045 citations

Generalized Cumulant Expansion Method

1962 • 1,684 citations

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

1974 • 1,340 citations

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

1997 • 1,275 citations

Untitled

1998 • 962 citations

Theory of the hydrophobic effect

1977 • 812 citations

Free Energy of Ionic Hydration

1996 • 661 citations

Free energy of ionic hydration: Analysis of a thermodynamic integration technique to evaluate free energy differences by molecular dynamics simulations

1988 • 493 citations

Computational Alchemy

1992 • 422 citations

Kinetic Pathways of Ion Pair Dissociation in Water

1999 • 325 citations

A Monte Carlo simulation of the hydrophobic interaction

1979 • 314 citations

Free energy of hydrophobic hydration: A molecular dynamics study of noble gases in water

1986 • 287 citations

Thermodynamics of cavity formation in water. A molecular dynamics study

1982 • 247 citations

Order and Disorder in Binary Solid Solutions

1938 • 212 citations

Sur une propri�t� de la loi de Gau�

1939 • 199 citations

Free energy difference calculations by thermodynamic integration: Difficulties in obtaining a precise value

1991 • 169 citations

Gaussian fluctuation formula for electrostatic free-energy changes in solution

1991 • 168 citations

Perturbation theory for the thermodynamic properties of simple liquids

1972 • 168 citations

Calculation of free-energy differences from computer simulations of initial and final states

1996 • 156 citations

Estimating the Relative Free Energy of Different Molecular States with Respect to a Single Reference State

1996 • 152 citations

On the exchange interaction in magnetic crystals

1937 • 151 citations

Systematic errors in free energy perturbation calculations due to a finite sample of configuration space: sample-size hysteresis

1991 • 133 citations

A new method for carrying out free energy perturbation calculations: Dynamically modified windows

1989 • 116 citations

Ion pair potentials-of-mean-force in water

1994 • 116 citations

Simple analysis of noise and hysteresis in (slow-growth) free energy simulations

1991 • 114 citations

Microscopic formulation of Marcus’ theory of electron transfer

1995 • 100 citations

Hydration free energy of water

1995 • 93 citations

A finite-time variational method for determining optimal paths and obtaining bounds on free energy changes from computer simulations

1993 • 65 citations

Fluid phase equilibriums: experiment, computer simulation, and theory

1983 • 64 citations

Predictions of free energy differences from a single simulation of the initial state

1994 • 62 citations

The numerical accuracy of truncated Ewald sums for periodic systems with long-range Coulomb interactions

1995 • 59 citations

Estimation of errors in free energy calculations due to the lag between the hamiltonian and the system configuration

1991 • 53 citations

Alternative approaches to potential of mean force calculations: Free energy perturbation versus thermodynamic integration. Case study of some representative nonpolar interactions

1996 • 53 citations

Cumulant expansion of the free energy: Application to free energy derivatives and component analysis

1996 • 35 citations