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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

420

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Theoretical and Computational Chemistry

Working Paper

501Y.V2 Spike Protein Resists the Antibody in Atomistic Simulations

Son Tung Ngo

Version 1 posted 24 May 2021

262

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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

930

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1

Citations

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

713

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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

1,405

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Biological and Medicinal Chemistry

Working Paper

Molecular Modeling of Novel Fluorophoric Thiazolo- [2, 3-B] Quinazolinones to Study Epidermal Growth Factor Receptor Tyrosine Kinase Inhibition Potency

Showkat Mir, Ganesh Chandra Dash, Kumar Sambhav Chopdar, Prajna Mohanta, Pranab Kishor Mohapatra, Iswar Baitharu, Ajay Kumar Behera, Mukesh Kumar Raval, Binata Nayak

Version 1 posted 09 March 2021

260

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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

472

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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

552

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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

561

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Biological and Medicinal Chemistry

Working Paper

(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

511

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28 results in MD Simulations in Keywords: MD Simulations

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

501Y.V2 Spike Protein Resists the Antibody in Atomistic Simulations

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

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

A Biocatalytic Platform for Synthesis of Chiral α-Trifluoromethylated Organoborons

Molecular Modeling of Novel Fluorophoric Thiazolo- [2, 3-B] Quinazolinones to Study Epidermal Growth Factor Receptor Tyrosine Kinase Inhibition Potency

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

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

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

(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

28 results in Keywords: MD Simulations