Thermodynamics of Buried Water in Protein Cavities and Revised Algorithms for Introducing Polarizability to Molecular Dynamics Simulations

Thermodynamics of Buried Water in Protein Cavities and Revised Algorithms for Introducing Polarizability to Molecular Dynamics Simulations

Free energy calculations for the transfer of a water molecule from the pure liquid to an interior cavity site in a protein are presented. Three different protein cavities, in bovine pancreatic trypsin inhibitor (BPTI), the I106A mutant of lysozyme, and in the I76A mutant of barnase, represent ve...

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Bibliographic Details
Main Author: Olano, Lisa Renee
Format: Others
Published: ScholarWorks@UNO 2006
Subjects:
Molecular Dynamics
Protein
Buried water
Statistical mechanics
Polarizability
Fluctuating charge alogorithm
Online Access:http://scholarworks.uno.edu/td/387
http://scholarworks.uno.edu/cgi/viewcontent.cgi?article=1408&context=td

Internet

http://scholarworks.uno.edu/td/387
http://scholarworks.uno.edu/cgi/viewcontent.cgi?article=1408&context=td

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