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Computational studies of protein-peptide interactions with systematic mutation of residues

Abstract:

The interactions between proteins and peptides in aqueous solution have been simulated using a molecular dynamics procedure with the systematic mutation of residues. An implicit solvent model has been used in post-processing to calculate the free energy of each of the complex, protein and peptide in solution and, subsequently, the binding free energy. Entropic contributions to the binding free energy have been estimated using classical ideal gas thermodynamics. A program has also been develop...

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Publication status:
Published

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
MOLECULAR PHYSICS More from this journal
Volume:
102
Issue:
9-10
Pages:
939-951
Publication date:
2004-05-10
DOI:
EISSN:
1362-3028
ISSN:
0026-8976
Language:
English
Pubs id:
pubs:39204
UUID:
uuid:68391883-e913-4c8d-a5d1-684820cccf38
Local pid:
pubs:39204
Source identifiers:
39204
Deposit date:
2013-11-17

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