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Novel Inhibitors of the Main Protease of SARS-CoV-2 Identified via a Molecular Dynamics Simulation-Guided in Vitro Assay

Jennifer Loschwitz, Anna Jäckering, Monika Keutmann, Maryam Olagunju, Raphael J. Eberle, Monika A. Coronado, Olujide O. Olubiyi, Birgit Strodel

Version 1 posted 09 November 2020

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Theoretical and Computational Chemistry

Working Paper

Microsecond Simulation Analysis of Carbonic Anhydrase – II in Complex with (+)- Cathechin Revealed Molecular Interactions Responsible for Its Amelioration Effect on Fluoride Toxicity

Pulala Raghuveer Yadav, Hussain Syed, Sadam DV Satyanarayana, Pavan Kumar Pindi

Version 1 posted 28 May 2020

497

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Organic Chemistry

Working Paper

Hierarchy of π-Stacking Determines the Conformational Preference of Bis-Squaraines

Abhishek Singh, Reman K. Singh, G Naresh Patwari

Version 1 posted 05 October 2020

353

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Catalysis

Working Paper

Origin and Control of Chemoselectivity in Cytochrome c-Catalyzed Carbene Transfer into Si–H and N–H bonds

Marc Garcia-Borràs, S. B. Jennifer Kan, Russell D. Lewis, Allison Tang, Gonzalo Jiménez-Osés, Frances H. Arnold, Kendall N. Houk

Version 1 posted 25 February 2021

468

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Biological and Medicinal Chemistry

Working Paper

Free Energy Landscapes and Residue Network Analysis for Six SARS-CoV-2 Targets in Complex with Plausible Phytochemical Inhibitors from Withania Somnifera: 1 µS Molecular Dynamics Simulations

Pratap Kumar Parida, Dipak Paul, Debamitra Chakravorty

Version 1 posted 29 April 2021

908

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Catalysis

Working Paper

A Single Site Mutation Induces a Water-Mediated Promiscuity in Lignin Breaking Cytochrome P450GcoA

Warispreet Singh, Sonia Santos, Paul James, Gary Black, Meilan Huang, Kshatresh Dubey

Version 2 posted 08 April 2022

203

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Organic Chemistry

Working Paper

Using the Mechanical Bond to Tune the Performance of a Thermally Activated Delayed Fluorescence Emitter

P Rajamalli, Federica Rizzi, Wenbo Li, Michael Jinks, Abhishek Gupta, Beth Laidlaw, Ifor Samuel, Thomas Penfold, Stephen Goldup, Eli Zysman-Colman

Version 1 posted 04 February 2021

730

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Theoretical and Computational Chemistry

Working Paper

Evaluating the Efficiency of the Martini Force Field to Study Protein Dimerization in Aqueous and Membrane Environments

Christos Lamprakis, Ioannis Andreadelis, John Manchester, Camilo Velez-Vega, José S. Duca, Zoe Cournia

Version 1 posted 26 April 2021

609

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Inorganic Chemistry

Working Paper

Integration of Atomistic Simulation with Experiment Using Time−Temperature Superposition for a Cross-Linked Epoxy Network

Ketan S. Khare, Frederick R. Phelan Jr.

Version 1 posted 27 June 2019

703

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Catalysis

Working Paper

A Biocatalytic Platform for Synthesis of Chiral α-Trifluoromethylated Organoborons

Xiongyi Huang, Marc Garcia-Borràs, Kun Miao, S. B. Jennifer Kan, Arjun Zutshi, K. N. Houk, Frances H. Arnold

Version 1 posted 26 September 2018

1,421

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30 results in MD simulations in Keywords: MD simulations

Novel Inhibitors of the Main Protease of SARS-CoV-2 Identified via a Molecular Dynamics Simulation-Guided in Vitro Assay

Microsecond Simulation Analysis of Carbonic Anhydrase – II in Complex with (+)- Cathechin Revealed Molecular Interactions Responsible for Its Amelioration Effect on Fluoride Toxicity

Hierarchy of π-Stacking Determines the Conformational Preference of Bis-Squaraines

Origin and Control of Chemoselectivity in Cytochrome c-Catalyzed Carbene Transfer into Si–H and N–H bonds

Free Energy Landscapes and Residue Network Analysis for Six SARS-CoV-2 Targets in Complex with Plausible Phytochemical Inhibitors from Withania Somnifera: 1 µS Molecular Dynamics Simulations

A Single Site Mutation Induces a Water-Mediated Promiscuity in Lignin Breaking Cytochrome P450GcoA

Using the Mechanical Bond to Tune the Performance of a Thermally Activated Delayed Fluorescence Emitter

Evaluating the Efficiency of the Martini Force Field to Study Protein Dimerization in Aqueous and Membrane Environments

Integration of Atomistic Simulation with Experiment Using Time−Temperature Superposition for a Cross-Linked Epoxy Network

A Biocatalytic Platform for Synthesis of Chiral α-Trifluoromethylated Organoborons

30 results in Keywords: MD simulations