Properties of water molecules in the active site gorge of acetylcholinesterase from computer simulation.
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ABSTRACT:
SUBMITTER: Henchman RH
PROVIDER: S-EPMC1302056 | biostudies-other | 2002 May
REPOSITORIES: biostudies-other
Publications
Properties of water molecules in the active site gorge of acetylcholinesterase from computer simulation.
Henchman Richard H RH Tai Kaihsu K Shen Tongye T McCammon J Andrew JA
Biophysical journal 20020501 5
A 10-ns trajectory from a molecular dynamics simulation is used to examine the structure and dynamics of water in the active site gorge of acetylcholinesterase to determine what influence water may have on its function. While the confining nature of the deep active site gorge slows down and structures water significantly compared to bulk water, water in the gorge is found to display a number of properties that may aid ligand entry and binding. These properties include fluctuations in the populat ...[more]
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