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Structure and dynamics of the solvation of bovine pancreatic trypsin inhibitor in explicit water: A comparative study of the effects of solvent and protein polarizability

Authors :
Kim, Byungchan
Young, Tom
Harder, Edward
Fiesner, Richard A.
Berne, B.J.
Source :
Journal of Physical Chemistry B. Sept 1, 2005, Vol. 109 Issue 34, p16529, 10 p.
Publication Year :
2005

Abstract

The results of molecular dynamics simulations of the bovine pancreatic trypsin inhibitor (BPTI) in water with force fields that explicitly include polarization for both the protein and the water are presented. The findings reveal that the solvating water's relaxation is most affected when both the protein and the water models are polarizable.

Details

Language :
English
ISSN :
15206106
Volume :
109
Issue :
34
Database :
Gale General OneFile
Journal :
Journal of Physical Chemistry B
Publication Type :
Academic Journal
Accession number :
edsgcl.140697164