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Physical Chemistry

Working Paper

BAR-Based Multi-Dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscape

Xiaohui Wang, Qiaole He, Zhaoxi Sun

Version 2 posted 08 March 2019

1,197

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Theoretical and Computational Chemistry

Working Paper

Conformational Changes and ATP Hydrolysis in Zika Helicase. The Molecular Basis of a Biomolecular Motor Unveiled by Multiscale Simulations

Adrián García-Martínez, Kirill Zinovjev, J. Javier Ruiz-Pernía, Iñaki Tuñón

Version 1 posted 02 August 2023

88

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Physical Chemistry

Working Paper

On the Chemistry and Mobility of Hydrogen in the Interstitial Space of Layered Crystals H-BN, MoS2 and Graphite

Agnieszka Kuc, Yun An, Petko Petkov, Marcelo Lozada-Hidalgo, Thomas Heine

Version 1 posted 10 December 2018

808

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Physical Chemistry

Working Paper

BAR-Based Multi-dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscape: From Semi-Empirical to Ab Initio

Zhaoxi Sun

Version 2 posted 23 September 2019

721

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Biological and Medicinal Chemistry

Working Paper

Inhibition of the Hexamerization of SARS-CoV-2 Endoribonuclease and Modeling of RNA Structures Bound to the Hexamer

Duy Tran, Yuta Taira, Takumi Ogawa, Ryoga Misu, Yoshiki Miyazawa, Akio Kitao

Version 1 posted 13 July 2021

260

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Theoretical and Computational Chemistry

Working Paper

Long-Range Entropic Effects on Protein Intrinsically Disordered Regions

Joao Victor de Souza Cunha, Agnieszka K. Bronowska

Version 1 posted 12 February 2019

871

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Biological and Medicinal Chemistry

Working Paper

Glycosylation as a key for enhancing drug recognition into spike glycoprotein of SARS-CoV-2

Georcki Ropón-Palacios, Jhon Pérez-Silva, Ricardo Rojas-Humpire, Gustavo E. Olivos-Ramírez, Manuel Chenet-Zuta, Victor Cornejo-Villanueva, Sheyla Carmen-Sifuentes, Kewin Otazu, Yaritza L. Ramirez-Díaz, Ihosvany Camps

Version 1 posted 09 December 2021

228

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Theoretical and Computational Chemistry

Working Paper

Revealing the Molecular Mechanisms of Proteolysis of SARS-CoV-2 Mpro from QM/MM Computational Methods.

Katarzyna Swiderek, Vicent Moliner

Version 1 posted 13 May 2020

981

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Physical Chemistry

Working Paper

SAMPL7 TrimerTrip Host-Guest Binding Poses and Binding Affinities from Spherical-Coordinates-Biased Simulations

Zhaoxi Sun

Version 2 posted 27 July 2020

587

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Theoretical and Computational Chemistry

Working Paper

Modelling the Hydrolysis of Iron-Sulfur Clusters

Murilo H. Teixeira, Felipe Curtolo, Sofia R. G. Camilo, Martin J. Field, Peng Zheng, Hongbin Li, Guilherme M. Arantes

Version 1 posted 09 October 2019

488

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16 results in Free energy landscape in Keywords: Free energy landscape

BAR-Based Multi-Dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscape

Conformational Changes and ATP Hydrolysis in Zika Helicase. The Molecular Basis of a Biomolecular Motor Unveiled by Multiscale Simulations

On the Chemistry and Mobility of Hydrogen in the Interstitial Space of Layered Crystals H-BN, MoS2 and Graphite

BAR-Based Multi-dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscape: From Semi-Empirical to Ab Initio

Inhibition of the Hexamerization of SARS-CoV-2 Endoribonuclease and Modeling of RNA Structures Bound to the Hexamer

Long-Range Entropic Effects on Protein Intrinsically Disordered Regions

Glycosylation as a key for enhancing drug recognition into spike glycoprotein of SARS-CoV-2

Revealing the Molecular Mechanisms of Proteolysis of SARS-CoV-2 Mpro from QM/MM Computational Methods.

SAMPL7 TrimerTrip Host-Guest Binding Poses and Binding Affinities from Spherical-Coordinates-Biased Simulations

Modelling the Hydrolysis of Iron-Sulfur Clusters

16 results in Keywords: Free energy landscape