Ontology highlight
ABSTRACT:
SUBMITTER: Kamenik AS
PROVIDER: S-EPMC5974701 | biostudies-literature | 2018 May
REPOSITORIES: biostudies-literature
Kamenik Anna S AS Lessel Uta U Fuchs Julian E JE Fox Thomas T Liedl Klaus R KR
Journal of chemical information and modeling 20180420 5
Macrocycles are of considerable interest as highly specific drug candidates, yet they challenge standard conformer generators with their large number of rotatable bonds and conformational restrictions. Here, we present a molecular dynamics-based routine that bypasses current limitations in conformational sampling and extensively profiles the free energy landscape of peptidic macrocycles in solution. We perform accelerated molecular dynamics simulations to capture a diverse conformational ensembl ...[more]