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

Statistical Mechanics of Fluid Mixtures

1935 • 3,283 citations

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

1954 • 2,894 citations

Optimized Cluster Expansions for Classical Fluids. II. Theory of Molecular Liquids

1972 • 1,329 citations

Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water

1981 • 1,210 citations

An extended rism equation for molecular polar fluids

1981 • 552 citations

Optimized Cluster Expansions for Classical Fluids. I. General Theory and Variational Formulation of the Mean Spherical Model and Hard Sphere Percus-Yevick Equations

1972 • 435 citations

Free energy functions in the extended RISM approximation

1985 • 349 citations

Computer Simulation of Biomolecular Systems

1997 • 344 citations

Free Energies of Hydration and Pure Liquid Properties of Hydrocarbons from the OPLS All-Atom Model

1994 • 309 citations

Decomposition of the Free Energy of a System in Terms of Specific Interactions

1994 • 292 citations

Hidden Thermodynamics of Mutant Proteins: A Molecular Dynamics Analysis

1989 • 275 citations

Integral equation predictions of liquid state structure for waterlike intermolecular potentials

1982 • 269 citations

Free Energy Determinants of Secondary Structure Formation: I. α-Helices

1995 • 220 citations

Gaussian fluctuation formula for electrostatic free-energy changes in solution

1991 • 168 citations

Simulation analysis of the stability mutant R96H of T4 lysozyme

1991 • 162 citations

The Meaning of Component Analysis: Decomposition of the Free Energy in Terms of Specific Interactions

1995 • 144 citations

Free energy simulations: The meaning of the individual contributions from a component analysis

1994 • 130 citations

Microscopic Dielectric Properties of Cytochrome c from Molecular Dynamics Simulations in Aqueous Solution

1995 • 113 citations

Free energy calculations on protein stability: Thr-157 .fwdarw. Val-157 mutation of T4 lysozyme

1989 • 108 citations

Can the stability of protein mutants be predicted by free energy calculations?

1993 • 87 citations

When Are Free Energy Components Meaningful?

1994 • 85 citations

Decomposition of Interaction Free Energies in Proteins and Other Complex Systems

1995 • 85 citations

Integral equation model for aqueous solvation of polyatomic solutes: application to the determination of the free energy surface for the internal motion of biomolecules

1986 • 66 citations

The Jacobian factor in free energy simulations

1996 • 64 citations

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

1994 • 62 citations

Thermodynamics of protein-peptide interactions in the ribonuclease-S system studied by molecular dynamics and free energy calculations

1992 • 59 citations

An approximate but efficient method to calculate free energy trends by computer simulation: Application to dihydrofolate reductase-inhibitor complexes

1993 • 47 citations

Monte Carlo simulations of hydrophobic interactions: A test particle approach

1994 • 43 citations

Molecular recognition in proteins

1994 • 41 citations

pH dependence of binding reactions from free energy simulations and macroscopic continuum electrostatic calculations: application to 2'GMP/3'GMP binding to ribonuclease T1 and implications for catalysis.

1995 • 36 citations