How Does Huperzine A Enter and Leave the Binding Gorge of Acetylcholinesterase? Steered Molecular Dynamics Simulations

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

1977 • 19,896 citations

<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations

1983 • 14,615 citations

A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model

1993 • 7,156 citations

LIGPLOT: a program to generate schematic diagrams of protein-ligand interactions

1995 • 5,246 citations

Atomic Structure of Acetylcholinesterase from Torpedo californica : A Prototypic Acetylcholine-Binding Protein

1991 • 2,613 citations

Acetylcholinesterase: enzyme structure, reaction dynamics, and virtual transition states

1987 • 1,044 citations

Steered molecular dynamics and mechanical functions of proteins

2001 • 1,002 citations

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

1996 • 913 citations

Quaternary ligand binding to aromatic residues in the active-site gorge of acetylcholinesterase.

1993 • 872 citations

Molecular dynamics study of unbinding of the avidin-biotin complex

1997 • 774 citations

Structure of acetylcholinesterase complexed with E2020 (Aricept®): implications for the design of new anti-Alzheimer drugs

1999 • 688 citations

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

1995 • 535 citations

The X-ray Structure of a Transition State Analog Complex Reveals the Molecular Origins of the Catalytic Power and Substrate Specificity of Acetylcholinesterase

1996 • 360 citations

Buried waters and internal cavities in monomeric proteins

1994 • 280 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

Open "Back Door" in a Molecular Dynamics Simulation of Acetylcholinesterase

1994 • 259 citations

Electrostatic Influence on the Kinetics of Ligand Binding to Acetylcholinesterase

1997 • 217 citations

Mutagenesis of human acetylcholinesterase. Identification of residues involved in catalytic activity and in polypeptide folding.

1992 • 183 citations

Impact-Induced Cleaving and Melting of Alkali-Halide Nanocrystals

1991 • 177 citations

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

1997 • 158 citations

Active-site gorge and buried water molecules in crystal structures of acetylcholinesterase from Torpedo californica 1 1Edited by R. Huber

2000 • 141 citations

Suppression of Ras-Induced Transformation of NIH 3T3 Cells by Activated Gα _S

1994 • 139 citations

Mechanism of inhibition of cholinesterases by huperzine A

1992 • 135 citations

Acetylthiocholine Binds to Asp74 at the Peripheral Site of Human Acetylcholinesterase as the First Step in the Catalytic Pathway

2000 • 132 citations

Elastic properties of poly(ethylene-glycol) studied by molecular dynamics stretching simulations

1999 • 112 citations

Physostigmine, tacrine and metrifonate: The effect of multiple doses on acetylcholine metabolism in rat brain

1989 • 103 citations

AN02/DNP-hapten unbinding forces studied by molecular dynamics atomic force microscopy simulations

1999 • 86 citations

Molecular Dynamics Force Probe Simulations of Antibody/Antigen Unbinding: Entropic Control and Nonadditivity of Unbinding Forces

2001 • 76 citations

Extracting hydration sites around proteins from explicit water simulations

2002 • 76 citations

Molecular Modelling and QSAR of Reversible Acetylcholines-terase Inhibitors

2000 • 67 citations

A Modular Treatment of Molecular Traffic Through the Active Site of Cholinesterase

1999 • 59 citations

Extraction of Lipids from Phospholipid Membranes by Steered Molecular Dynamics

1997 • 56 citations

Properties of Water Molecules in the Active Site Gorge of Acetylcholinesterase from Computer Simulation

2002 • 54 citations

Pathways of ligand clearance in acetylcholinesterase by multiple copy sampling

2000 • 31 citations

Alternate Pathways for Acetic Acid and Acetate ion Release from Acetylcholinesterase: a Molecular Dynamics Study

1998 • 27 citations

[Investigation of gamma-irradiated ribonuclease by gel-filtration].

1967 • 6 citations