Properties of Water Molecules in the Active Site Gorge of Acetylcholinesterase from Computer Simulation
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References (46)
Molecular dynamics with coupling to an external bath
1984 • 27,984 citations
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems
1993 • 26,634 citations
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
1977 • 19,896 citations
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
1995 • 12,826 citations
Atomic Structure of Acetylcholinesterase from Torpedo californica : A Prototypic Acetylcholine-Binding Protein
1991 • 2,613 citations
A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
1985 • 2,597 citations
Acetylcholinesterase — new roles for an old actor
2001 • 1,289 citations
Hydration and mobility of ions in solution
1983 • 939 citations
Rational Design of Potent, Bioavailable, Nonpeptide Cyclic Ureas as HIV Protease Inhibitors
1994 • 817 citations
Solvent effects on protein motion and protein effects on solvent motion
1989 • 409 citations
Hydrophilicity of cavities in proteins
1996 • 390 citations
Acetylcholinesterase inhibition by fasciculin: Crystal structure of the complex
1995 • 347 citations
Protein hydration dynamics in aqueous solution
1996 • 282 citations
Buried waters and internal cavities in monomeric proteins
1994 • 280 citations
Open "Back Door" in a Molecular Dynamics Simulation of Acetylcholinesterase
1994 • 259 citations
Cholinesterase Inhibitors for Alzheimer??s Disease
2001 • 252 citations
Thermodynamic stability of water molecules in the bacteriorhodopsin proton channel: a molecular dynamics free energy perturbation study
1996 • 251 citations
Residence Times of Water Molecules in the Hydration Sites of Myoglobin
2000 • 245 citations
Hydration of Proteins
1993 • 230 citations
Electrostatic Influence on the Kinetics of Ligand Binding to Acetylcholinesterase
1997 • 217 citations
Water penetration and escape in proteins
2000 • 161 citations
Analysis of a 10-ns Molecular Dynamics Simulation of Mouse Acetylcholinesterase
2001 • 155 citations
Molecular Dynamics of Acetylcholinesterase Dimer Complexed with Tacrine
1997 • 151 citations
Active-site gorge and buried water molecules in crystal structures of acetylcholinesterase from Torpedo californica 1 1Edited by R. Huber
2000 • 141 citations
How many water molecules can be detected by protein crystallography?
1999 • 125 citations
Origin of the Catalytic Power of Acetylcholinesterase: Computer Simulation Studies
1998 • 122 citations
Protein Hydration Viewed by High-Resolution NMR Spectroscopy: Implications for Magnetic Resonance Image Contrast
1995 • 109 citations
Drugs and myasthenia gravis. An update.
1997 • 91 citations
Catalysis by acetylcholinesterase: evidence that the rate-limiting step for acylation with certain substrates precedes general acid-base catalysis.
1975 • 85 citations
Drugs and Myasthenia Gravis
1997 • 81 citations
[11] Determination of water structure around biomolecules using x-ray and neutron diffraction methods
1986 • 77 citations
Hydration in protein crystallography
1995 • 67 citations
Ordered Water and Ligand Mobility in the HIV-1 Integrase-5CITEP Complex: A Molecular Dynamics Study
2001 • 67 citations
Kinetics of acetylthiocholine binding to electric eel acetylcholinesterase in glycerol/water solvents of increased viscosity Evidence for a diffusion-controlled reaction
1982 • 62 citations
Water molecules in the binding cavity of intestinal fatty acid binding protein: dynamic characterization by Water17O and 2H magnetic relaxation dispersion
1999 • 58 citations
Computer Simulation and the Design of New Biological Molecules
1986 • 57 citations
Hydration energy landscape of the active site cavity in cytochrome P450cam.
1998 • 55 citations
The Deacylation Step of Acetylcholinesterase: Computer Simulation Studies
2000 • 52 citations
Hydration energy landscape of the active site cavity in cytochrome P450cam
1998 • 51 citations
NWChem: Exploiting parallelism in molecular simulations
2000 • 38 citations
Dynamics of internal water in fatty acid binding protein: Computer simulations and comparison with experiments
2001 • 35 citations
A 240-Fold Electrostatic Rate-Enhancement for Acetylcholinesterase−Substrate Binding Can Be Predicted by the Potential within the Active Site
1996 • 35 citations
Mouse acetylcholinesterase unliganded and in complex with huperzine A: A comparison of molecular dynamics simulations
1999 • 31 citations
Molecular dynamics of mouse acetylcholinesterase complexed with huperzine A
1999 • 29 citations
Alternate Pathways for Acetic Acid and Acetate ion Release from Acetylcholinesterase: a Molecular Dynamics Study
1998 • 27 citations
Visualization, virtual reality, and animation within the data flow model of computing
1995 • 17 citations