Ontology highlight
ABSTRACT:
SUBMITTER: Zhu F
PROVIDER: S-EPMC9302960 | biostudies-literature | 2022 Jul
REPOSITORIES: biostudies-literature
Zhu Fangqiang F Bourguet Feliza A FA Bennett William F D WFD Lau Edmond Y EY Arrildt Kathryn T KT Segelke Brent W BW Zemla Adam T AT Desautels Thomas A TA Faissol Daniel M DM
Scientific reports 20220721 1
Alchemical free energy perturbation (FEP) is a rigorous and powerful technique to calculate the free energy difference between distinct chemical systems. Here we report our implementation of automated large-scale FEP calculations, using the Amber software package, to facilitate antibody design and evaluation. In combination with Hamiltonian replica exchange, our FEP simulations aim to predict the effect of mutations on both the binding affinity and the structural stability. Importantly, we incor ...[more]