✦ LIBER ✦

Density distributions in the water shell of myoglobin

✍ Scribed by Marius Schmidt; Fritz Parak; Giorgina Corongiu

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 500 KB
Volume: 59
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)59:4<263::aid-qua1>3.0.co;2-w

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✦ Synopsis

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 meansquare displacements of the water molecules. Monte Carlo calculations starting from different structures lead to a mean-square displacement of 0.58 i2, whereas extended Monte Carlo moves using the same initial structure only show a mean-square displacement of 0.17 k . The mean-square displacement of 0.58 A* can be used to explain the experimental data.

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