6 molecular dynamics simulations of coronavirus 2019-nCoV protease model in complex with different conformations of lopinavir.
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https://figshare.com/articles/6_molecular_dynamics_simulations_of_coronavirus_2019-nCoV_protease_model_in_complex_with_different_conformations_of_lopinavir_/11764158/1
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资源简介：
Molecular dynamics simulations of comparative model of novel coronavirus 2019-nCoV protease Mpro in complex with 6 simulations of 6 different conformations based on the Catalophore point-cloud alignment and (re)- docking of lopinavir into the 2019ncov virus protease model. The docking experiment produced 8 clusters of possible conformations, we chose 6 out of 8 conformers and ran an all-atom 300 ps MD at 310 K (=36.85°C).
提供机构：
figshare
创建时间：
2020-01-29
