Applying physics-based scoring to calculate free energies of binding for single amino acid mutations in protein-protein complexes.

Applying physics-based scoring to calculate free energies of binding for single amino acid mutations in protein-protein complexes.

Predicting changes in protein binding affinity due to single amino acid mutations helps us better understand the driving forces underlying protein-protein interactions and design improved biotherapeutics. Here, we use the MM-GBSA approach with the OPLS2005 force field and the VSGB2.0 solvent model t...

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Autores principales: Hege Beard, Anuradha Cholleti, David Pearlman, Woody Sherman, Kathryn A Loving
Formato: article
Lenguaje:EN
Publicado: Public Library of Science (PLoS) 2013
Materias:
Medicine
R
Science
Q
Acceso en línea:https://doaj.org/article/d236eef087cb446ba55c7e0112ce530e
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