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Density distributions in the water shell of myoglobin
Author(s) -
Schmidt Marius,
Parak Fritz,
Corongiu Giorgina
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)59:4<263::aid-qua1>3.0.co;2-w
Subject(s) - monte carlo method , mean squared displacement , displacement (psychology) , statistical physics , dynamic monte carlo method , square (algebra) , monte carlo molecular modeling , physics , chemistry , computational chemistry , mathematics , molecular dynamics , geometry , markov chain monte carlo , statistics , psychology , psychotherapist
Two different approaches were used to explain the distribution of water coordinates in the crystallographically invisible part of the unit cell. Monte Carlo calculations were done starting from different initial water structures. Extended Monte Carlo calculations using equal initial structures were also used to obtain two further water structures. The differences between the Monte Carlo water structures were used to calculate the mean‐square displacements of the water molecules. Monte Carlo calculations starting from different structures lead to a mean‐square displacement of 0.58 Å 2 , whereas extended Monte Carlo moves using the same initial structure only show a mean‐square displacement of 0.17 Å 2 . The mean‐square displacement of 0.58 Å 2 can be used to explain the experimental data. © 1996 John Wiley & Sons, Inc.