Search

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

1,930

Downloads

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

600

Downloads

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

2,397

Downloads

2

Citations

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

622

Downloads

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

711

Downloads

2

Citations

Theoretical and Computational Chemistry

Review

Recent progress in modeling and simulation of biomolecular crowding and condensation inside cells

Apoorva Mathur, Rikhia Ghosh, Ariane Nunes-Alves

Version 2 posted 30 October 2024

332

Downloads

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

277

Downloads

1

Citations

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

292

Downloads

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

129

Downloads

Refine Search

9 results in Coarse Graining in Keywords: Coarse Graining

Deep Learning for Variational Multi-Scale Molecular Modeling

The End of Ice I

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

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

Molecular Dynamics of Mycolic Acid Monolayers

Recent progress in modeling and simulation of biomolecular crowding and condensation inside cells

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

Perspective on Integrative Simulations of Bioenergetic Domains

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

9 results in Keywords: Coarse Graining