Steered Molecular Dynamics

VMD: Visual molecular dynamics

1996 • 54,630 citations

Intermolecular and Surface Forces

2011 • 17,408 citations

Atomic Force Microscope

1986 • 14,074 citations

Intermolecular and Surface Forces

2011 • 9,009 citations

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

1992 • 6,255 citations

Nonequilibrium Equality for Free Energy Differences

1997 • 4,832 citations

Models for the Specific Adhesion of Cells to Cells

1978 • 4,159 citations

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

1985 • 3,751 citations

Reversible Unfolding of Individual Titin Immunoglobulin Domains by AFM

1997 • 2,985 citations

Dynamic strength of molecular adhesion bonds

1997 • 2,444 citations

Adhesion Forces Between Individual Ligand-Receptor Pairs

1994 • 1,880 citations

Biological Applications of Optical Forces

1994 • 1,750 citations

Avidin

1975 • 1,425 citations

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

1997 • 1,275 citations

Dynamics of Proteins and Nucleic Acids

1988 • 1,274 citations

The X-ray crystal structure of the membrane protein prostaglandin H2 synthase-1

1994 • 1,263 citations

Dynamics of Proteins and Nucleic Acids

1987 • 1,222 citations

Folding-Unfolding Transitions in Single Titin Molecules Characterized with Laser Tweezers

1997 • 1,198 citations

The statistical-thermodynamic basis for computation of binding affinities: a critical review

1997 • 1,180 citations

A structural role for hormone in the thyroid hormone receptor

1995 • 938 citations

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

1996 • 913 citations

Intermolecular Forces and Energies Between Ligands and Receptors

1994 • 857 citations

The molecular elasticity of the extracellular matrix protein tenascin

1998 • 835 citations

Molecular dynamics study of unbinding of the avidin-biotin complex

1997 • 774 citations

Elasticity and unfolding of single molecules of the giant muscle protein titin

1997 • 735 citations

Prostaglandin Endoperoxide H Synthases-1 and -2

1996 • 721 citations

Unfolding of Titin Immunoglobulin Domains by Steered Molecular Dynamics Simulation

1998 • 692 citations

HIV-1 protease inhibitors. A review for clinicians

1997 • 685 citations

Predicting slow structural transitions in macromolecular systems: Conformational flooding

1995 • 658 citations

Chemotaxis in Eukaryotic Cells: A Focus on Leukocytes and Dictyostelium

1988 • 623 citations

Protein encoded by v-erbA functions as a thyroid-hormone receptor antagonist

1989 • 599 citations

Sensitive force technique to probe molecular adhesion and structural linkages at biological interfaces

1995 • 535 citations

The rate of actin-based motility of intracellular Listeria monocytogenes equals the rate of actin polymerization

1992 • 533 citations

NAMD: a Parallel, Object-Oriented Molecular Dynamics Program

1996 • 533 citations

Phospholipid Bilayers: Physical Principles and Models

1987 • 505 citations

Phospholipid Bilayers: Physical Principles and Models

1987 • 495 citations

Targeted Molecular Dynamics Simulation of Conformational Change-Application to the T ↔ R Transition in Insulin

1993 • 413 citations

Principal Component Analysis and Long Time Protein Dynamics

1996 • 398 citations

Hydrophilicity of cavities in proteins

1996 • 390 citations

Computational Methods to Predict Binding Free Energy in Ligand-Receptor Complexes

1995 • 345 citations

Immunoglobulin-like modules from titin I-band: extensible components of muscle elasticity

1996 • 298 citations

Detachment of agglutinin-bonded red blood cells. I. Forces to rupture molecular-point attachments

1991 • 298 citations

Viscoelasticity of the sarcomere matrix of skeletal muscles. The titin-myosin composite filament is a dual-stage molecular spring

1993 • 251 citations

Connectin/titin, giant elastic protein of muscle

1997 • 240 citations

Protein domain movements: detection of rigid domains and visualization of hinges in comparisons of atomic coordinates

1997 • 239 citations

The Giant Protein Titin

1997 • 239 citations

A unifying concept for ion translocation by retinal proteins

1992 • 232 citations

Submillisecond kinetics of protein folding

1997 • 211 citations

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

1996 • 207 citations

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

1998 • 197 citations

Direct Force Measurements of Specific and Nonspecific Protein Interactions

1994 • 192 citations

The relationship between ligand-binding thermodynamics and protein-ligand interaction forces measured by atomic force microscopy

1995 • 162 citations

9 Phospholipases

1983 • 159 citations

Reconstitution of bacteriorhodopsin

1974 • 159 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

STRUCTURE-BASED DRUG DESIGN:Computational Advances

1997 • 153 citations

Molecular modeling software and methods for medicinal chemistry

1990 • 148 citations

Energy Dissipation During Rupture of Adhesive Bonds

1996 • 142 citations

Molecular docking programs successfully predict the binding of a β-lactamase inhibitory protein to TEM-1 β-lactamase

1996 • 138 citations

Thyroid hormone aporeceptor represses T3-inducible promoters and blocks activity of the retinoic acid receptor.

1989 • 135 citations

Investigating a back door mechanism of actin phosphate release by steered molecular dynamics

1999 • 116 citations

Adhesive forces between ligand and receptor measured by AFM

1994 • 112 citations

Nucleotide exchange, structure, and mechanical properties of filaments assembled from ATP-actin and ADP-actin.

1992 • 96 citations

Thyroid hormone alters the DNA binding properties of chicken thyroid hormone receptors α and β

1992 • 87 citations

Structure-Based Design of HIV Protease Inhibitors: 5,6-Dihydro-4-hydroxy-2-pyrones as Effective, Nonpeptidic Inhibitors

1996 • 82 citations

[21] Kinetic basis for interfacial catalysis by phospholipase A2

1995 • 82 citations

Protein Response to External Electric Fields: Relaxation, Hysteresis, and Echo

1996 • 75 citations

Structure-based drug design

1994 • 70 citations

Microfilament-based motility in non-muscle cells

1989 • 70 citations

Stability and dynamics of G-actin: back-door water diffusion and behavior of a subdomain 3/4 loop

1997 • 69 citations

Retinal Binding during Folding and Assembly of the Membrane Protein Bacteriorhodopsin

1996 • 64 citations

Molecular Dynamics Studies of Bacteriorhodopsin's Photocycles

1995 • 63 citations

Recent Developments in Theoretical Studies of Proteins

1996 • 56 citations

Extraction of Lipids from Phospholipid Membranes by Steered Molecular Dynamics

1997 • 56 citations

MDScope — a visual computing environment for structural biology

1995 • 51 citations

Phalloidin reduces the release of inorganic phosphate during actin polymerization

1990 • 46 citations

Substrate Access to Cytochrome P450cam: A Comparison of a Thermal Motion Pathway Analysis with Molecular Dynamics Simulation Data

1997 • 40 citations

Theory of Mössbauer spectra of proteins fluctuating between conformational substates.

1984 • 31 citations

REGENERATION OF BLUE AND PURPLE MEMBRANES FROM DEIONIZED BLEACHED MEMBRANES OF Halobacterium halobium

1988 • 31 citations

Use of the Grand Canonical Ensemble in Potential of Mean Force Calculations

1996 • 27 citations

Binding of Phosphate, Aluminum Fluoride, or Beryllium Fluoride to F-actin Inhibits Severing by Gelsolin

1996 • 24 citations

Purification and Characterization of the vnf-encoded Apodinitrogenase from Azotobacter vinelandii

1996 • 23 citations

REACTION PATH STUDIES OF BIOLOGICAL MOLECULES

1996 • 20 citations

Design and synthesis of novel, pseudo C2 symmetric inhibitors of HIV protease

1996 • 10 citations