Ontology highlight
ABSTRACT:
SUBMITTER: Ho K
PROVIDER: S-EPMC7590978 | biostudies-literature | 2020 Jul
REPOSITORIES: biostudies-literature
Ho Kiet K Truong Duc Toan DT Li Mai Suan MS
The journal of physical chemistry. B 20200622 26
Accurate determination of the binding affinity of the ligand to the receptor remains a difficult problem in computer-aided drug design. Here, we study and compare the efficiency of Jarzynski's equality (JE) combined with steered molecular dynamics and the linear interaction energy (LIE) method by assessing the binding affinity of 23 small compounds to six receptors, including β-lactamase, thrombin, factor Xa, HIV-1 protease (HIV), myeloid cell leukemia-1, and cyclin-dependent kinase 2 proteins. ...[more]