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Predicting Solvent and Aggregation Effects of Peptides Using Group Contribution Calculations

✍ Scribed by Jin Ryoun Kim; Todd J. Gibson; Regina M. Murphy

Book ID
109387371
Publisher
American Institute of Chemical Engineers
Year
2006
Tongue
English
Weight
64 KB
Volume
22
Category
Article
ISSN
8756-7938

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## Abstract The prediction of pK~a~ shifts of ionizable groups in proteins is of great relevance for a number of important biological phenomena. We present an implementation of the MM‐GBSA approach, which combines molecular mechanical (MM) and generalized Born (GB) continuum solvent energy terms, t