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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

659

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2

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Physical Chemistry

Working Paper

The End of Ice I

Daniel R. Moberg, Daniel Becker, Christoph W. Dierking, Florian Zurheide, Bernhard Bandow, Udo Buck, Arpa Hudait, Valeria Molinero, Paesani Lab, Thomas Zeuch

Version 1 posted 11 July 2019

580

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Theoretical and Computational Chemistry

Working Paper

Deep Learning for Variational Multi-Scale Molecular Modeling

Jun Zhang, Yaokun Lei, Yi Isaac Yang, Yi Qin Gao

Version 4 posted 29 June 2020

1,875

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Theoretical and Computational Chemistry

Working Paper

A Data-Driven Dimensionality Reduction Approach to Compare and Classify Lipid Force Fields

Riccardo Capelli, Andrea Gardin, Charly Empereur-mot, Giovanni Doni, Giovanni M. Pavan

Version 3 posted 23 March 2021

591

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Materials Chemistry

Working Paper

Multiscale reactive model for 1,3,5-triamino-2,4,6-trinitrobenzene inferred by reactive MD simulations and unsupervised learning

Paul Lafourcade, Jean-Bernard Maillet, Jérôme Roche, Michael Sakano, Brenden Hamilton, Alejandro Strachan

Version 1 posted 14 June 2023

86

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Biological and Medicinal Chemistry

Review

Perspective on Integrative Simulations of Bioenergetic Domains

Mohammad Mehdi Pirnia, Ranel Maqdisi, Sumit Mital, Melih Sener, Abhishek Singharoy

Version 1 posted 07 November 2023

199

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Theoretical and Computational Chemistry

Working Paper

Comparison of coarse-grained and all-atom representations by explicit energy landscape explorations

Yuxin Ma, Antoine Monsavior, Samuela Pasquali, Konstantin Roeder

Version 1 posted 22 November 2021

252

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1

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Theoretical and Computational Chemistry

Working Paper

A GPU-Accelerated Machine Learning Framework for Molecular Simulation: HOOMD-blue with TensorFlow

Rainier Barrett, Maghesree Chakraborty, Dilnoza Amirkulova, Heta Gandhi, Andrew White

Version 3 posted 16 October 2019

2,296

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2

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Refine Search

8 results in Coarse Graining in Keywords: Coarse Graining

Molecular Dynamics of Mycolic Acid Monolayers

The End of Ice I

Deep Learning for Variational Multi-Scale Molecular Modeling

A Data-Driven Dimensionality Reduction Approach to Compare and Classify Lipid Force Fields

Multiscale reactive model for 1,3,5-triamino-2,4,6-trinitrobenzene inferred by reactive MD simulations and unsupervised learning

Perspective on Integrative Simulations of Bioenergetic Domains

Comparison of coarse-grained and all-atom representations by explicit energy landscape explorations

A GPU-Accelerated Machine Learning Framework for Molecular Simulation: HOOMD-blue with TensorFlow

8 results in Keywords: Coarse Graining