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Theoretical and Computational Chemistry

Working Paper

Assessment of the Topology and Oligomerisation States of Coiled Coils Using Metadynamics with Conformational Restraints

Evangelia Notari, Christopher Wood, Julien Michel

Version 1 posted 13 December 2024

121

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Physical Chemistry

Working Paper

Ab Initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics

Sohag Biswas, Bryan Wong

Version 1 posted 28 January 2021

421

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Theoretical and Computational Chemistry

Working Paper

Determination of Protein Structural Ensembles by Hybrid-Resolution SAXS Restrained Molecular Dynamics.

Cristina Paissoni, Alexander Jussupow, Carlo Camilloni

Version 2 posted 29 November 2019

886

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Catalysis

Working Paper

Role and Dynamics of Transition Metal Carbides in Methane Coupling

Seraphine B.X.Y. Zhang, Quentin Pessemesse, Lukas Lätsch, Konstantin M. Engel, Wendelin J. Stark, Alexander P. van Bavel, Andrew D. Horton, Pierre-Adrien Payard, Christophe Copéret

Version 1 posted 13 September 2022

452

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Biological and Medicinal Chemistry

Working Paper

Primary vs Secondary: Directionalized Guest Coordination in β-Cyclodextrin Derivatives

Zhaoxi Sun, Lei Zheng, Kai Wang, Zhe Huai, Zhirong Liu

Version 1 posted 22 June 2022

327

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1

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Theoretical and Computational Chemistry

Working Paper

A comprehensive evaluation of the potential binding poses of fentanyl and its analogs at the µ-opioid receptor

Bing Xie, Alexander Goldberg, Lei Shi

Version 2 posted 17 February 2022

541

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Catalysis

Working Paper

Metadynamics Simulations Reveal Alloying-Dealloying Processes During CO2 Hydrogenation with Bimetallic PdGa Nanoparticle Catalysts

Julian F. Baumgärtner, Andreas Müller, Scott R. Docherty, Aleix Comas-Vives, Pierre-Adrien Payard, Christophe Copéret

Version 3 posted 29 September 2023

762

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Catalysis

Working Paper

High-Temperature Decomposition of Diisopropyl Methylphosphonate (DIMP) on Alumina: Mechanistic Predictions from Ab Initio Molecular Dynamics

Sohag Biswas, Bryan Wong

Version 1 posted 20 September 2021

203

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Theoretical and Computational Chemistry

Working Paper

Molecular insights into the Stereospecificity of Arginine in RNA tetraloop folding

Amal Vijay, Arnab Mukherjee

Version 1 posted 25 January 2023

247

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Theoretical and Computational Chemistry

Working Paper

GH172 difructose dianhydride I synthase: A two-stepped journey via glycosylation and cyclization using QM/MM metadynamics

Bruno Di Geronimo, Toma Kashima, Akihiro Ishiwata, Katsunori Tanaka, Pedro Alejandro Sánchez-Murcia, Kiyotaka Fujita, Shinya Fushinobu, Santiago Alonso-Gil

Version 1 posted 26 December 2023

239

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Refine Search

49 results in metadynamics in Keywords: metadynamics

Assessment of the Topology and Oligomerisation States of Coiled Coils Using Metadynamics with Conformational Restraints

Ab Initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics

Determination of Protein Structural Ensembles by Hybrid-Resolution SAXS Restrained Molecular Dynamics.

Role and Dynamics of Transition Metal Carbides in Methane Coupling

Primary vs Secondary: Directionalized Guest Coordination in β-Cyclodextrin Derivatives

A comprehensive evaluation of the potential binding poses of fentanyl and its analogs at the µ-opioid receptor

Metadynamics Simulations Reveal Alloying-Dealloying Processes During CO2 Hydrogenation with Bimetallic PdGa Nanoparticle Catalysts

High-Temperature Decomposition of Diisopropyl Methylphosphonate (DIMP) on Alumina: Mechanistic Predictions from Ab Initio Molecular Dynamics

Molecular insights into the Stereospecificity of Arginine in RNA tetraloop folding

GH172 difructose dianhydride I synthase: A two-stepped journey via glycosylation and cyclization using QM/MM metadynamics

49 results in Keywords: metadynamics