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Physical Chemistry

Working Paper

Separation of Enantiomers through Local Vorticity: A Screw Model Mechanism

Anderson Duraes, J. Daniel Gezelter

Version 1 posted 04 October 2021

21,500

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Catalysis

Working Paper

Computational Insights into the Inhibition Mechanism of Xanthine Oxidoreductase by Oxipurinol

Yazdan Maghsoud, Chao Dong, G. Andrés Cisneros

Version 2 posted 17 April 2023

295

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Theoretical and Computational Chemistry

Working Paper

Structure and Dynamics of Adsorbed Dopamine on Solvated Carbon Nanotubes and in a CNT Groove

Qizhang Jia, B. Jill Venton, Kateri H. DuBay

Version 1 posted 04 May 2022

138

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1

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

Molecular Dynamics and Network Analysis Reveal the Contrasting Roles of Polar Solutes Within Organic Phase Amphiphile Aggregation

Biswajit Sadhu, Aurora E. Clark

Version 3 posted 28 January 2022

518

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Biological and Medicinal Chemistry

Working Paper

Modulation of structure and dynamics of cardiac troponin by phosphorylation and mutations revealed by molecular dynamics simulations

Zeyu Yang, Steve Marston, ian gould

Version 1 posted 28 September 2022

221

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1

Citations

Theoretical and Computational Chemistry

Working Paper

INAQS, a generic interface for non-adiabatic QM/MM dynamics: Design, implementation, and validation for GROMACS/Q-CHEM simulations

Vale Cofer-Shabica, Maximilian Menger, Qi Ou, Yihan Shao, Joseph Subotnik, Shirin Faraji

Version 1 posted 02 March 2022

191

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Synthesis, experimental, and molecular dynamics simulation of the ESI-CID spectrum of the nerve agent Novichok analog O-2-methoxyethyl N-[bis(dimethylamino)methylidene]-P-methylphosphonamidate

Taynara Carvalho-Silva, Lucas Modesto-Costa, Caio Borges, Samir Cavalcante, Roberto Sousa, Antonio Santos Lima, Itamar Borges Jr.

Version 1 posted 02 March 2023

708

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Biological and Medicinal Chemistry

Review

Molecular Mechanisms for Stabilizing Biologics in the Solid State

Jing Ling, Yong Du, W. Peter Wuelfing, Nicole Buist, Yogita Krishnamachari, Hanmi Xi, Allen C. Templeton, Yongchao Su

Version 1 posted 26 August 2024

274

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Theoretical and Computational Chemistry

Working Paper

Molecular Docking and Molecular Dynamics Simulation to Predict Inhibitors Against HIV Envelope 1 Protein

Mustafa Arif, Gaurav Sharma

Version 1 posted 10 April 2024

235

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Theoretical and Computational Chemistry

Working Paper

Unveiling the Full Dynamical and Reactivity Profiles of Acetylcholinesterase: A Comprehensive All-Atom Investigation

Frédéric Célerse, Louis Lagardère, Yasmine Bouchibti, Florian Nachon, Laurent Verdier, Jean-Philip Piquemal, Etienne Derat

Version 1 posted 17 November 2023

329

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42 results in Molecular dynamics in Keywords: Molecular dynamics

Separation of Enantiomers through Local Vorticity: A Screw Model Mechanism

Computational Insights into the Inhibition Mechanism of Xanthine Oxidoreductase by Oxipurinol

Structure and Dynamics of Adsorbed Dopamine on Solvated Carbon Nanotubes and in a CNT Groove

Molecular Dynamics and Network Analysis Reveal the Contrasting Roles of Polar Solutes Within Organic Phase Amphiphile Aggregation

Modulation of structure and dynamics of cardiac troponin by phosphorylation and mutations revealed by molecular dynamics simulations

INAQS, a generic interface for non-adiabatic QM/MM dynamics: Design, implementation, and validation for GROMACS/Q-CHEM simulations

Synthesis, experimental, and molecular dynamics simulation of the ESI-CID spectrum of the nerve agent Novichok analog O-2-methoxyethyl N-[bis(dimethylamino)methylidene]-P-methylphosphonamidate

Molecular Mechanisms for Stabilizing Biologics in the Solid State

Molecular Docking and Molecular Dynamics Simulation to Predict Inhibitors Against HIV Envelope 1 Protein

Unveiling the Full Dynamical and Reactivity Profiles of Acetylcholinesterase: A Comprehensive All-Atom Investigation

42 results in Keywords: Molecular dynamics