Studying Enzyme Binding Specificity in Acetylcholinesterase Using a Combined Molecular Dynamics and Multiple Docking Approach

Comparison of simple potential functions for simulating liquid water

1983 • 37,746 citations

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

1995 • 12,826 citations

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

1998 • 10,251 citations

Ab initio molecular orbital theory

1987 • 4,618 citations

Atomic charges derived from semiempirical methods

1990 • 3,157 citations

Enzyme structure and mechanism

1978 • 2,897 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

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

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

Accommodating protein flexibility in computational drug design.

2000 • 321 citations

A Single Glycine Residue at the Entrance to the First Membrane-Spanning Domain of the γ-Aminobutyric Acid Type A Receptor β₂Subunit Affects Allosteric Sensitivity to GABA and Anesthetics

2000 • 271 citations

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

1994 • 259 citations

Impact-Induced Cleaving and Melting of Alkali-Halide Nanocrystals

1991 • 177 citations

Cholinesterases and Cholinesterase Inhibitors

2001 • 174 citations

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

1994 • 139 citations

Expression of recombinant acetylcholinesterase in a baculovirus system: kinetic properties of glutamate 199 mutants

1992 • 136 citations

Hydrolysis by acetylcholinesterase. Apparent molal volumes and trimethyl and methyl subsites.

1980 • 78 citations

On searching neighbors in computer simulations of macromolecular systems

1984 • 68 citations

Delineation and Decomposition of Energies Involved in Quaternary Ammonium Binding in the Active Site of Acetylcholinesterase

2000 • 38 citations