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6 results in Keywords: MD simulation

Theoretical and Computational Chemistry

Working Paper

Unified Mechanics on Thermodynamics, Classical Mechanics, Quantum Mechanics

Henmei Ni

Version 6 posted 14 November 2024

242

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Biological and Medicinal Chemistry

Working Paper

Compounds from Morchella esculenta as Potential Inhibitors of RNA-Binding Protein La in Ovarian Cancer: A Molecular Modeling and Quantum Mechanics Approach

Gbenga Dairo, Matthew Ward, Mette Soendergaard, John Determan

Version 1 posted 03 November 2023

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Physical Chemistry

Working Paper

Simulation Investigation of Bulk and Surface Properties of Liquid Benzonitrile: Ring Stacking  Assessment and Deconvolution

Leila Sakhtemanian, Mohammad Hadi Ghatee

Version 1 posted 16 December 2021

207

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Biological and Medicinal Chemistry

Working Paper

A Molecular Docking and Dynamic Simulation Study for the Inhibition of Porcine Corona Virus: Drug Repurposing Approach

Anupama Tiwari, Shweta Mishra, G. N. Darwhekar, Suman Mukhopadhyay

Version 2 posted 20 February 2023

231

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Theoretical and Computational Chemistry

Working Paper

Deep Learning Models for the Estimation of Free Energy of Permeation of Small Molecules across Lipid Membranes

Prantar Dutta, Deepak Jain, Rakesh Gupta, Beena Rai

Version 1 posted 25 March 2022

477

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Theoretical and Computational Chemistry

Working Paper

Flavin-Mediated Reductive Deiodination: Conformational Events and Reactivity Pattern in the Active Site of Human Iodotyrosine Deiodinase

Soumyajit Karmakar, Sabyashachi Mishra

Version 1 posted 12 March 2024

128

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6 results in MD simulation in Keywords: MD simulation

Unified Mechanics on Thermodynamics, Classical Mechanics, Quantum Mechanics

Compounds from Morchella esculenta as Potential Inhibitors of RNA-Binding Protein La in Ovarian Cancer: A Molecular Modeling and Quantum Mechanics Approach

Simulation Investigation of Bulk and Surface Properties of Liquid Benzonitrile: Ring Stacking  Assessment and Deconvolution

A Molecular Docking and Dynamic Simulation Study for the Inhibition of Porcine Corona Virus: Drug Repurposing Approach

Deep Learning Models for the Estimation of Free Energy of Permeation of Small Molecules across Lipid Membranes

Flavin-Mediated Reductive Deiodination: Conformational Events and Reactivity Pattern in the Active Site of Human Iodotyrosine Deiodinase

6 results in Keywords: MD simulation