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The Complex Structure of Molten NaCl-CrCl3 Salt: Cr-Cl Octahedra Network and Intermediate-Range Order

Qing-Jie Li, David Sprouster, Guiqiu Zheng, Jӧrg Neuefeind, Alex Braatz, Daniel Olds, Stephen Lam, Ju Li, Boris Khaykovich, Joanna McFarlane

Version 1 posted 22 September 2020

557

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Biological and Medicinal Chemistry

Working Paper

Prediction of Ciclesonide Binding Site on Middle-East Respiratory Syndrome Coronavirus Nsp15 Multimer by Molecular Dynamics Simulations

Shun Sakuraba, Hidetoshi Kono

Version 1 posted 19 January 2021

413

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Polymer Science

Working Paper

Unravelling a novel mechanism in polymer self-assemblies: An order-order transition based on molecular interactions between hydrophilic and hydrophobic polymer blocks

Lukas Hahn, Theresa Zorn, Josef Kehrein, Tobias Kielholz, Anna-Lena Ziegler, Stefan Forster, Benedikt Sochor, Ekaterina S. Lisitsyna, Nikita Durandin, Timo Laaksonen, Vladimir Aseyev, Christoph Sotriffer, Maike Windbergs, Ann-Christin Pöppler, Robert Luxenhofer

Version 2 posted 31 August 2021

779

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1

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Biological and Medicinal Chemistry

Working Paper

A Microscopic Description of SARS-CoV-2 Main Protease Inhibition with Michael Acceptors. Strategies for Improving Inhibitors Design

Carlos A. Ramos-Guzmán, J. Javier Ruiz-Pernía, Iñaki Tuñón

Version 1 posted 31 August 2020

490

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2

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Physical Chemistry

Working Paper

How Does the Novel Coronavirus Interact with the Human ACE2 Enzyme? A Thermodynamic Answer

Jones de Andrade, Paulo Fernando Bruno Gonçalves, Paulo Augusto Netz

Version 2 posted 27 May 2020

917

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2

Citations

Biological and Medicinal Chemistry

Working Paper

Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations

Léa El Khoury, Frédéric Célerse, Louis Lagardere, Luc-Henri Jolly, Étienne Derat, Zeina Hobaika, Richard G. Maroun, Pengyu Ren, Serge Bouaziz, Nohad Gresh, Jean-Philip Piquemal

Version 3 posted 28 February 2020

894

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Biological and Medicinal Chemistry

Working Paper

A Chemical Probe for Dark Kinase STK17B Derives its Potency and High Selectivity Through a Unique P-loop Conformation

Alfredo Picado, Apirat Chaikuad, Carrow Wells, Safal Shrestha, William Zuercher, Julie E. Pickett, Frank Kwarcinski, Parvathi Sinha, Chandi de Silva, Reena Zutshi, Shubin Liu, Natarajan Kannan, Stefan Knapp, David Drewry, Tim Willson

Version 1 posted 07 July 2020

799

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Theoretical and Computational Chemistry

Working Paper

SARS-CoV-2 Main Protease: A Molecular Dynamic Study

Dimas Suárez, Natalia Díaz

Version 1 posted 27 May 2020

643

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1

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Materials Chemistry

Working Paper

Comparative Molecular Dynamics Study of the Roles of Anion– Cation and Cation–Cation Correlation in Cation Diffusion in Li2B12H12 and LiCB11H12

Kartik Sau, Tamio Ikeshoji, Sangryun Kim, Shigeyuki Takagi, Shin-ichi Orimo

Version 1 posted 12 January 2021

460

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Biological and Medicinal Chemistry

Working Paper

Structure, Dynamics, and Ligand Recognition of Human-Specific CHRFAM7A (Dupα7) Nicotinic Receptor Linked to Neuropsychiatric Disorders

Danlin Liu, Joao Victor de Souza Cunha, Ayaz Ahmed, Agnieszka K. Bronowska

Version 1 posted 01 March 2021

143

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32 results in Molecular Dynamics Simulation Study in Keywords: Molecular Dynamics Simulation Study

The Complex Structure of Molten NaCl-CrCl3 Salt: Cr-Cl Octahedra Network and Intermediate-Range Order

Prediction of Ciclesonide Binding Site on Middle-East Respiratory Syndrome Coronavirus Nsp15 Multimer by Molecular Dynamics Simulations

Unravelling a novel mechanism in polymer self-assemblies: An order-order transition based on molecular interactions between hydrophilic and hydrophobic polymer blocks

A Microscopic Description of SARS-CoV-2 Main Protease Inhibition with Michael Acceptors. Strategies for Improving Inhibitors Design

How Does the Novel Coronavirus Interact with the Human ACE2 Enzyme? A Thermodynamic Answer

Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations

A Chemical Probe for Dark Kinase STK17B Derives its Potency and High Selectivity Through a Unique P-loop Conformation

SARS-CoV-2 Main Protease: A Molecular Dynamic Study

Comparative Molecular Dynamics Study of the Roles of Anion– Cation and Cation–Cation Correlation in Cation Diffusion in Li2B12H12 and LiCB11H12

Structure, Dynamics, and Ligand Recognition of Human-Specific CHRFAM7A (Dupα7) Nicotinic Receptor Linked to Neuropsychiatric Disorders

32 results in Keywords: Molecular Dynamics Simulation Study