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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

1,182

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Theoretical and Computational Chemistry

Working Paper

Influence of Amylose Size on the Structure and NMR Spectrum of Amylose-Palmitic Acid Complexes. Insight from Classical Molecular Dynamics Simulations and DFT Quantum Chemical Computations.

Adrien Schahl, Valérie Réat, franck jolibois

Version 1 posted 16 October 2019

350

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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

706

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Physical Chemistry

Working Paper

On the Transport Properties of Li-TFSI Water-in-Salt Electrolytes

Zhujie Li, Roza Bouchal, Trinidad Mendez-Morales, Anne-Laure Rollet, Cecile Rizzi, Steven Le Vot, Frédéric Favier, Benjamin Rotenberg, Oleg Borodin, Olivier Fontaine, Mathieu Salanne

Version 1 posted 24 September 2019

821

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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

433

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Physical Chemistry

Working Paper

Optical Spectroscopy of Crystal Nucleation One Nucleus at a Time

Oscar Urquidi, Johanna Brazard, Natalie LeMessurier, Lena Simine, Takuji Adachi

Version 2 posted 11 May 2021

877

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Physical Chemistry

Working Paper

Simulating Surfactant-Iron Oxide Interfaces: From Density Functional Theory to Molecular Dynamics

Carlos Ayestaran Latorre, James Ewen, Chiara Gattinoni, Daniele Dini

Version 1 posted 26 June 2019

671

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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

1,232

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Theoretical and Computational Chemistry

Working Paper

Molecular Dynamics Using Non-Variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model

Pier Paolo Poier, Louis Lagardere, Jean-Philip Piquemal, Frank Jensen

Version 2 posted 23 September 2019

951

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Inorganic Chemistry

Working Paper

Extending the Crystal Landscape Through Electric Field Controlled Crystallization – a Molecular Dynamics Case Study

conor parks, Andy Koswa, Hsien-Hsin Tung, Nandkishor Nere, shailendra Bordawekar, Zoltan K. Nagy, Doraiswami Ramkrishna

Version 1 posted 19 September 2018

833

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65 results in molecular dynamics simulation in Keywords: molecular dynamics simulation

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

Influence of Amylose Size on the Structure and NMR Spectrum of Amylose-Palmitic Acid Complexes. Insight from Classical Molecular Dynamics Simulations and DFT Quantum Chemical Computations.

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

On the Transport Properties of Li-TFSI Water-in-Salt Electrolytes

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

Optical Spectroscopy of Crystal Nucleation One Nucleus at a Time

Simulating Surfactant-Iron Oxide Interfaces: From Density Functional Theory to Molecular Dynamics

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

Molecular Dynamics Using Non-Variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model

Extending the Crystal Landscape Through Electric Field Controlled Crystallization – a Molecular Dynamics Case Study

65 results in Keywords: molecular dynamics simulation