Ontology highlight
ABSTRACT:
SUBMITTER: Baumann HM
PROVIDER: S-EPMC8240641 | biostudies-literature | 2021 May
REPOSITORIES: biostudies-literature
Baumann Hannah M HM Gapsys Vytautas V de Groot Bert L BL Mobley David L DL
The journal of physical chemistry. B 20210427 17
Binding free energy calculations have become increasingly valuable to drive decision making in drug discovery projects. However, among other issues, inadequate sampling can reduce accuracy, limiting the value of the technique. In this paper, we apply absolute binding free energy calculations to ligands binding to T4 lysozyme L99A and HSP90 using equilibrium and nonequilibrium approaches. We highlight sampling problems encountered in these systems, such as slow side chain rearrangements and slow ...[more]