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Biological and Medicinal Chemistry

Working Paper

Estimating the Directional Flexibility of Proteins from Equilibrium Thermal Fluctuations

SANJOY PAUL, Ravindra Venkatramani

Version 1 posted 12 October 2020

504

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Biological and Medicinal Chemistry

Working Paper

Molecular Dynamics of Mycolic Acid Monolayers

Wilma Groenewald, Monica Bulacu, Anna Croft, Siewert-Jan Marrink

Version 1 posted 27 March 2019

724

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2

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Biological and Medicinal Chemistry

Working Paper

The Ras Dimer Structure

Till Rudack, Christian Teuber, Marvin Scherlo, Jörn Güldenhaupt, Jonas Schartner, Mathias Lübben, Johann P. Klare, Klaus Gerwert, Carsten Kötting

Version 1 posted 17 February 2021

398

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Theoretical and Computational Chemistry

Working Paper

Development of Charge-Augmented Three-Point Water Model (CAIPi3P) for Accurate Simulations of Intrinsically Disordered Proteins

Joao Victor de Souza Cunha, Francesc Sabanes Zariquiey, Agnieszka K. Bronowska

Version 1 posted 13 February 2019

684

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Physical Chemistry

Working Paper

DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning

Samuel Tovey, Anand Narayanan Krishnamoorthy, ganesh sivaraman, Jicheng Guo, Chris Benmore, Andreas Heuer, Christian Holm

Version 1 posted 22 May 2020

972

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Theoretical and Computational Chemistry

Working Paper

a coarse-grained molecular dynamics description of docetaxel-conjugate release from plga matrices

Martina Pannuzzo, Alessia Felici, Paolo Decuzzi

Version 1 posted 19 July 2022

520

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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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Physical Chemistry

Working Paper

Conformer Selection Upon Dilution with Water: The Fascinating Case of Liquid Ethylene Glycol Studied via Molecular Dynamics Simulations

Anjali Gaur, SUNDARAM BALASUBRAMANIAN

Version 1 posted 08 June 2022

194

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Biological and Medicinal Chemistry

Working Paper

RNA-protein complexes and force field polarizability

Hanna Baltrukevich, Piia Bartos

Version 2 posted 12 May 2023

656

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Theoretical and Computational Chemistry

Working Paper

Capturing Histone Tails Motion using all-atom Replica-Exchange with Solute Tempering (REST2) Simulations

Natacha Gillet, Laleh Allahkaram, Elise Dumont

Version 1 posted 03 November 2023

173

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109 results in molecular dynamics simulations in Keywords: molecular dynamics simulations

Estimating the Directional Flexibility of Proteins from Equilibrium Thermal Fluctuations

Molecular Dynamics of Mycolic Acid Monolayers

The Ras Dimer Structure

Development of Charge-Augmented Three-Point Water Model (CAIPi3P) for Accurate Simulations of Intrinsically Disordered Proteins

DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning

a coarse-grained molecular dynamics description of docetaxel-conjugate release from plga matrices

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

Conformer Selection Upon Dilution with Water: The Fascinating Case of Liquid Ethylene Glycol Studied via Molecular Dynamics Simulations

RNA-protein complexes and force field polarizability

Capturing Histone Tails Motion using all-atom Replica-Exchange with Solute Tempering (REST2) Simulations

109 results in Keywords: molecular dynamics simulations