Reconstructing Potentials of Mean Force through Time Series Analysis of Steered Molecular Dynamics Simulations

Stochastic Processes in Physics and Chemistry

2007 • 9,372 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

Nonequilibrium Equality for Free Energy Differences

1997 • 4,832 citations

Handbook of Stochastic Methods for Physics, Chemistry and the Natural Sciences

1985 • 3,751 citations

Stochastic Processes in Physics and Chemistry

1992 • 3,278 citations

Dynamic strength of molecular adhesion bonds

1997 • 2,444 citations

Molecular Modelling: Principles and Applications

1996 • 1,937 citations

Adhesion Forces Between Individual Ligand-Receptor Pairs

1994 • 1,880 citations

Fluctuations and Irreversible Processes

1953 • 1,675 citations

The calculation of the potential of mean force using computer simulations

1995 • 1,640 citations

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

1997 • 1,275 citations

Ligand Binding: Molecular Mechanics Calculation of the Streptavidin-Biotin Rupture Force

1996 • 913 citations

Molecular dynamics study of unbinding of the avidin-biotin complex

1997 • 774 citations

Unfolding of Titin Immunoglobulin Domains by Steered Molecular Dynamics Simulation

1998 • 692 citations

Molecular modelling: Principles and applications

1997 • 421 citations

Steered Molecular Dynamics

1999 • 406 citations

Steered molecular dynamics simulations of force-induced protein domain unfolding

1999 • 274 citations

Forced unfolding of the fibronectin type III module reveals a tensile molecular recognition switch

1999 • 269 citations

Computational Molecular Dynamics: Challenges, Methods, Ideas

1999 • 269 citations

Calculation of classical trajectories with a very large time step: Formalism and numerical examples

1996 • 207 citations

Stochastic dynamics for molecules with constraints

1981 • 203 citations

Adhesion Forces of Lipids in a Phospholipid Membrane Studied by Molecular Dynamics Simulations

1998 • 197 citations

Unbinding of Retinoic Acid from its Receptor Studied by Steered Molecular Dynamics

1999 • 178 citations

Dynamics of reactions involving diffusive barrier crossing

1981 • 163 citations

Binding pathway of retinal to bacterio-opsin: a prediction by molecular dynamics simulations

1997 • 158 citations

Reconstructing potential energy functions from simulated force-induced unbinding processes

1997 • 155 citations

Adhesive forces between ligand and receptor measured by AFM

1994 • 112 citations

Free energy calculation methods: A theoretical and empirical comparison of numerical errors and a new method qualitative estimates of free energy changes

1997 • 106 citations

Overcoming stability limitations in biomolecular dynamics. I. Combining force splitting via extrapolation with Langevin dynamics in <scp>LN</scp>

1998 • 88 citations

Path integral solutions of stochastic equations for nonlinear irreversible processes: The uniqueness of the thermodynamic Lagrangian

1981 • 83 citations

Molecular and stochastic dynamics of proteins.

1987 • 59 citations

Extraction of Lipids from Phospholipid Membranes by Steered Molecular Dynamics

1997 • 56 citations

Escape from a metastable well under a time-ramped force

1998 • 38 citations

Deleted Work

1955 • 0 citations