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Biological and Medicinal Chemistry

Working Paper

Crystal Structure and Conformational Dynamics of Pyrococcus furio- sus Prolyl Oligopeptidase

Ken Ellis-Guardiola, Huan Rui, Ryan Beckner, Poonam Srivastava, Narayanasami Sukumar, Benoît Roux, Jared C. Lewis

Version 2 posted 04 July 2022

1,074

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Biological and Medicinal Chemistry

Working Paper

In Silico Study on Spice-Derived Antiviral Phytochemicals Against SARS-CoV-2 TMPRSS2 Target

Pradeep Kumar Yadav, Amit Jaiswal, Rajiv Kumar Singh

Version 1 posted 04 August 2020

756

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Physical Chemistry

Working Paper

Methylguanidinium at the Air/Water Interface: A Simulation Study with the Drude Polarizable Force Field

Jian Zhu, Jing Huang

Version 2 posted 17 December 2020

706

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Physical Chemistry

Working Paper

MasterMSM: A Package for Constructing Master Equation Models of Molecular Dynamics

David De Sancho, Anne Aguirre

Version 1 posted 07 June 2019

683

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Inorganic Chemistry

Working Paper

Simulation of a Solvate Ionic Liquid at a Polarisable Electrode with a Constant Potential

Samuel W. Coles, Vladislav Ivanistsev

Version 2 posted 28 January 2019

1,154

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Theoretical and Computational Chemistry

Working Paper

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

Prasanth Babu Ganta, Oliver Kühn, Ashour A. Ahmed

Version 1 posted 06 May 2019

515

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Biological and Medicinal Chemistry

Working Paper

Sequence specificity despite intrinsic disorder: how a disease-associated Val/Met polymorphism rearranges tertiary interactions in a long disordered protein

Ruchi Lohia, Reza Salari, Grace Brannigan

Version 3 posted 02 October 2019

1,199

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Theoretical and Computational Chemistry

Working Paper

Discovery of New Hydroxyethylamine Analogs Against 3CLpro Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation and Structure-Activity Relationship Studies

Sumit Kumar, Prem Prakash Sharma, Uma Shankar, Dhruv Kumar, Sanjeev K Joshi, Lindomar Pena, Ravi Durvasula, Amit Kumar, Prakasha Kempaiah, Poonam ., Brijesh Rathi

Version 1 posted 06 April 2020

1,124

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Biological and Medicinal Chemistry

Working Paper

Rational Design and Identification of Harmine-Inspired, N-Heterocyclic DYRK1A Inhibitors Employing a Functional Genomic in vivo Drosophila Model System

Brandon Ashfeld, Francisco Huizar, Harrison Hill, Jeremiah Zartman, Emily Bacher, Kaitlyn Eckert, Eva Gulotty, Zachary Tucker, Olaf Wiest, Kevin X. Rodriguez

Version 1 posted 15 April 2021

373

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Biological and Medicinal Chemistry

Working Paper

Drug Repurposing of Allophenylnorstatine Containing HIV-Protease Inhibitors Against SARS-CoV-2 Mpro: Insights from Molecular Dynamics Simulations and Binding Free Energy Estimations

Jiban Jyoti Dash, Priyanka Purohit, Jules Tshishimbi Muya, Biswa Ranjan Meher

Version 1 posted 02 June 2020

773

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57 results in Molecular dynamics simulation in Keywords: Molecular dynamics simulation

Crystal Structure and Conformational Dynamics of Pyrococcus furio- sus Prolyl Oligopeptidase

In Silico Study on Spice-Derived Antiviral Phytochemicals Against SARS-CoV-2 TMPRSS2 Target

Methylguanidinium at the Air/Water Interface: A Simulation Study with the Drude Polarizable Force Field

MasterMSM: A Package for Constructing Master Equation Models of Molecular Dynamics

Simulation of a Solvate Ionic Liquid at a Polarisable Electrode with a Constant Potential

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

Sequence specificity despite intrinsic disorder: how a disease-associated Val/Met polymorphism rearranges tertiary interactions in a long disordered protein

Discovery of New Hydroxyethylamine Analogs Against 3CLpro Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation and Structure-Activity Relationship Studies

Rational Design and Identification of Harmine-Inspired, N-Heterocyclic DYRK1A Inhibitors Employing a Functional Genomic in vivo Drosophila Model System

Drug Repurposing of Allophenylnorstatine Containing HIV-Protease Inhibitors Against SARS-CoV-2 Mpro: Insights from Molecular Dynamics Simulations and Binding Free Energy Estimations

57 results in Keywords: Molecular dynamics simulation