Concepedia

Dynamic Profiling of β-Coronavirus 3CL M<sup>pro</sup> Protease Ligand-Binding Sites

Eunice Cho, Margarida Rosa, Ruhi Anjum, Saman Mehmood, Mariya Soban, Moniza Mujtaba, Khair Bux, Syed Tarique Moin, Mohammad Tanweer, Sarath Chandra Dantu,

Journal of Chemical Information and Modeling · 2021 · 64 citations · 67 references

DOIFull text

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Concepts

Abstract

enzymes with a single pan inhibitor.

References

67

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

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A smooth particle mesh Ewald method

Ulrich Essmann, L. Perera, Max L. Berkowitz et al. · The Journal of Chemical Physics · 1995 · 22.9K citations

, , +13

Dictionary of protein secondary structure: Pattern recognition of hydrogen‐bonded and geometrical features

Wolfgang Kabsch, Christian Sander · Biopolymers · 1983 · 15.7K citations · Full text

, , +17

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

James Maier, Carmenza Martinez, Koushik Kasavajhala et al. · Journal of Chemical Theory and Computation · 2015 · 11.1K citations

, , +17

Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K

Pekka Mark, Lennart Nilsson · The Journal of Physical Chemistry A · 2001 · 4.5K citations

, , +15