Ontology highlight
ABSTRACT:
SUBMITTER: Souza PCT
PROVIDER: S-EPMC7382508 | biostudies-literature | 2020 Jul
REPOSITORIES: biostudies-literature
Souza Paulo C T PCT Thallmair Sebastian S Conflitti Paolo P Ramírez-Palacios Carlos C Alessandri Riccardo R Raniolo Stefano S Limongelli Vittorio V Marrink Siewert J SJ
Nature communications 20200724 1
The detailed understanding of the binding of small molecules to proteins is the key for the development of novel drugs or to increase the acceptance of substrates by enzymes. Nowadays, computer-aided design of protein-ligand binding is an important tool to accomplish this task. Current approaches typically rely on high-throughput docking essays or computationally expensive atomistic molecular dynamics simulations. Here, we present an approach to use the recently re-parametrized coarse-grained Ma ...[more]