Author: Maria Bzówka; Karolina Mitusinska; Agata Raczynska; Aleksandra Samol; Jack Tuszynski; Artur Góra
Title: Molecular Dynamics Simulations Indicate the SARS-CoV-2 Mpro Is Not a Viable Target for Small-Molecule Inhibitors Design Document date: 2020_3_2
ID: mp3a9c9u_32
Snippet: The AQUA-DUCT 1.0 software was used to track water and cosolvent molecules. Molecules of interests, which have entered the so-called Object, defined as 5Å sphere around the centre of geometry of active site residues, namely H41, C145, H164, and D187, were traced within the Scope region, defined as the interior of a convex hull of both COVID-19 Mpro and SARS Mpro Cα atoms. All visualisations were made in PyMol [54] ......
Document: The AQUA-DUCT 1.0 software was used to track water and cosolvent molecules. Molecules of interests, which have entered the so-called Object, defined as 5Å sphere around the centre of geometry of active site residues, namely H41, C145, H164, and D187, were traced within the Scope region, defined as the interior of a convex hull of both COVID-19 Mpro and SARS Mpro Cα atoms. All visualisations were made in PyMol [54] .
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