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

Comparison of simple potential functions for simulating liquid water

1983 • 37,746 citations

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

1983 • 14,615 citations

The protein data bank: A computer-based archival file for macromolecular structures

1977 • 8,627 citations

Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling

1977 • 5,626 citations

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

1991 • 2,613 citations

New spherical‐cutoff methods for long‐range forces in macromolecular simulation

1994 • 1,074 citations

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

1987 • 1,044 citations

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

1993 • 872 citations

Solvent-Induced Forces between Two Hydrophilic Groups

1994 • 556 citations

Polar hydrogen positions in proteins: Empirical energy placement and neutron diffraction comparison

1988 • 498 citations

Three distinct domains in the cholinesterase molecule confer selectivity for acetyl- and butyrylcholinesterase inhibitors

1993 • 431 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

Acetylcholinesterase inhibition by fasciculin: Crystal structure of the complex

1995 • 347 citations

Active site dynamics in protein molecules: A stochastic boundary molecular‐dynamics approach

1985 • 344 citations

Dissection of the human acetylcholinesterase active center determinants of substrate specificity. Identification of residues constituting the anionic site, the hydrophobic site, and the acyl pocket

1993 • 329 citations

Amino acid residues controlling acetylcholinesterase and butyrylcholinesterase specificity

1993 • 311 citations

Conversion of acetylcholinesterase to butyrylcholinesterase: modeling and mutagenesis.

1992 • 286 citations

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

1994 • 259 citations

An electrostatic mechanism for substrate guidance down the aromatic gorge of acetylcholinesterase.

1993 • 253 citations

Protein hydration elucidated by molecular dynamics simulation.

1993 • 239 citations

Electrostatic Influence on the Kinetics of Ligand Binding to Acetylcholinesterase

1997 • 217 citations

Dynamical theory of activated processes in globular proteins.

1982 • 193 citations

Impact-Induced Cleaving and Melting of Alkali-Halide Nanocrystals

1991 • 177 citations

Dynamics of ligand escape from the heme pocket of myoglobin

1988 • 176 citations

Structure and dynamics of the active site gorge of acetylcholinesterase: Synergistic use of molecular dynamics simulation and X‐ray crystallography

1994 • 170 citations

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

1994 • 139 citations

Bent Hydrogen Bonds and Proton Transfers

1994 • 123 citations

Binding of 125I-fasciculin to rat brain acetylcholinesterase. The complex still binds diisopropyl fluorophosphate

1993 • 110 citations

Direct determination of acetyl-enzyme intermediate in the acetylcholinesterase-catalyzed hydrolysis of acetylcholine and acetylthiocholine.

1984 • 97 citations

Ring currents in wholly inorganic heteropoly blue complexes. Evaluation by a modification of Evans' susceptibility method

1988 • 92 citations

Dynamics of activated processes in globular proteins.

1979 • 86 citations

Simulation of charge-mutant acetylcholinesterases

1995 • 57 citations

Origins and Diversity of the Aging Reaction in Phosphonate Adducts of Serine Hydrolase Enzymes: What Characteristics of the Active Site do They Probe?

1995 • 48 citations

Probing the Active Site of Acetylcholinesterase by Molecular Dynamics of Its Phosphonate Ester Adducts

1996 • 41 citations

Active site dynamics of acyl‐chymotrypsin

1993 • 37 citations

Acetylcholinesterase: Effects of Ionic Strength and Dimerization on the Rate Constants

1994 • 24 citations

Action of a microbial lipase/acyltransferase on phospholipid monolayers

1991 • 22 citations

[The effect of natural imidazole compounds on the adenosine triphosphatase activity of myosin].

1967 • 21 citations

Efficient product clearance through exit channels in substrate hydrolysis by acetylcholinesterase

1994 • 15 citations

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

1967 • 6 citations

Phosphonate Ester Active Site Probes of Acetylcholinesterase, Trypsin and Chymotrypsin

1995 • 5 citations