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(2-Hydroxy-4-methoxy)benzyl Aminoadamantane Conjugates as Probes to Investigate Specificity Determinants in Blocking Influenza M2 S31N and M2 WT Channels with Binding Kinetics and Simulations

Christina Tzitzoglaki, Kelly McGuire, Athina Konstantinidi, Panagiotis Lagarias, Anja Hoffmann, Jun Wang, Ioannis Papanastasiou, Nataliya A. Fokina, Peter R. Schreiner, Santiago Vázquez, Michaela Schmidtke, David Busath, Antonios Kolocouris

Version 1 posted 02 January 2020

544

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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

617

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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

705

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Biological and Medicinal Chemistry

Working Paper

High Throughput in Silico Identification of Novel Phytochemical Inhibitors for the Master Regulator of Inflammation (TNFα)

Pratap Kumar Parida, Dipak Paul, Debamitra Chakravorty

Version 2 posted 16 March 2021

604

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Theoretical and Computational Chemistry

Working Paper

Virtual Drug Repurposing Study Against SARS-CoV-2 TMPRSS2 Target

Serdar Durdagi

Version 1 posted 09 June 2020

581

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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

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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Biological and Medicinal Chemistry

Working Paper

Main Proteases of Key RNA Viruses, Including Coronavirus, Recognize P2 Residues in the Polyproline Type II Conformation: Harnessing Proline's Unique Conformation for Protease Inhibitors

Pathum Weerawarna

Version 2 posted 20 October 2023

262

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1

Citations

Biological and Medicinal Chemistry

Working Paper

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

986

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1

Citations

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

469

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30 results in MD simulations in Keywords: MD simulations

(2-Hydroxy-4-methoxy)benzyl Aminoadamantane Conjugates as Probes to Investigate Specificity Determinants in Blocking Influenza M2 S31N and M2 WT Channels with Binding Kinetics and Simulations

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

High Throughput in Silico Identification of Novel Phytochemical Inhibitors for the Master Regulator of Inflammation (TNFα)

Virtual Drug Repurposing Study Against SARS-CoV-2 TMPRSS2 Target

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

A Biocatalytic Platform for Synthesis of Chiral α-Trifluoromethylated Organoborons

Main Proteases of Key RNA Viruses, Including Coronavirus, Recognize P2 Residues in the Polyproline Type II Conformation: Harnessing Proline's Unique Conformation for Protease Inhibitors

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

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

30 results in Keywords: MD simulations