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Accelerated Ligand-Mapping Molecular Dynamics Simulations for the Detection of Recalcitrant Cryptic Pockets and Occluded Binding Sites.
J Chem Theory Comput. 2022 Mar 8;18(3):1969-1981. doi: 10.1021/acs.jctc.1c01177. Epub 2022 Feb 17.
J Chem Theory Comput. 2022.
PMID: 35175753
A novel virtual screening procedure identifies Pralatrexate as inhibitor of SARS-CoV-2 RdRp and it reduces viral replication in vitro.
Zhang H, Yang Y, Li J, Wang M, Saravanan KM, Wei J, Tze-Yang Ng J, Tofazzal Hossain M, Liu M, Zhang H, Ren X, Pan Y, Peng Y, Shi Y, Wan X, Liu Y, Wei Y.
Zhang H, et al. Among authors: tze yang ng j.
PLoS Comput Biol. 2020 Dec 31;16(12):e1008489. doi: 10.1371/journal.pcbi.1008489. eCollection 2020 Dec.
PLoS Comput Biol. 2020.
PMID: 33382685
Free PMC article.
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