Henchman_2002_Biophys.J_82_2671

Reference

Title : Properties of water molecules in the active site gorge of acetylcholinesterase from computer simulation - Henchman_2002_Biophys.J_82_2671
Author(s) : Henchman RH , Tai K , Shen T , McCammon JA
Ref : Biophysical Journal , 82 :2671 , 2002
Abstract :

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 population of gorge waters, moderate disorder and mobility of water in the middle and entrance to the gorge, reduced water hydrogen-bonding ability, and transient cavities in the gorge.

PubMedSearch : Henchman_2002_Biophys.J_82_2671
PubMedID: 11964254

Related information

Citations formats

Henchman RH, Tai K, Shen T, McCammon JA (2002)
Properties of water molecules in the active site gorge of acetylcholinesterase from computer simulation
Biophysical Journal 82 :2671

Henchman RH, Tai K, Shen T, McCammon JA (2002)
Biophysical Journal 82 :2671