Search

Theoretical and Computational Chemistry

Working Paper

The surprising ineffectiveness of molecular dynamics coordinates for predicting bioactivity with machine learning

Emanuele Criscuolo, Rıza Özçelik, Derek van Tilborg, Francesca Grisoni

Version 1 posted 18 December 2024

228

Downloads

Theoretical and Computational Chemistry

Review

From Slit Pores to 3D Frameworks: Advances in Molecular Modeling of Adsorption in Nanoporous Carbons

Nicholas Corrente, Alexander Neimark

Version 1 posted 24 December 2024

0

Downloads

Biological and Medicinal Chemistry

Working Paper

Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations

Michael Wall, Gaetano Calabró, Christopher I. Bayly, David Mobley, Gregory Warren

Version 2 posted 13 February 2019

879

Downloads

Biological and Medicinal Chemistry

Working Paper

Computational Guided Identification of Novel Potent Inhibitors of NTD-N-Protein of SARS-CoV-2

Poonam Dhankhar, vikram dalal, Vishakha Singh, Shailly Tomar, pravindra kumar

Version 1 posted 13 May 2020

925

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

Prasanth Babu Ganta, Oliver Kühn, Ashour A. Ahmed

Version 1 posted 06 May 2019

533

Downloads

Theoretical and Computational Chemistry

Working Paper

Extensive Evaluation of Force Fields for G-Quadruplexes

Na Li, Tong Zhu

Version 1 posted 05 April 2021

510

Downloads

Biological and Medicinal Chemistry

Working Paper

Sequence specificity despite intrinsic disorder: how a disease-associated Val/Met polymorphism rearranges tertiary interactions in a long disordered protein

Ruchi Lohia, Reza Salari, Grace Brannigan

Version 3 posted 02 October 2019

1,238

Downloads

Theoretical and Computational Chemistry

Working Paper

Automated Construction of Neural Network Potential Energy Surface: The Enhanced Self-Organizing Incremental Neural Network Deep Potential Method

Mingyuan Xu, Tong Zhu, John ZH Zhang

Version 1 posted 06 April 2021

499

Downloads

Physical Chemistry

Working Paper

Simulating Surfactant-Iron Oxide Interfaces: From Density Functional Theory to Molecular Dynamics

Carlos Ayestaran Latorre, James Ewen, Chiara Gattinoni, Daniele Dini

Version 1 posted 26 June 2019

679

Downloads

Biological and Medicinal Chemistry

Working Paper

Allosteric Modulation of PCSK9-LDLR Interaction: Can Structureless Loops be Drug Targets?

Ipsita Basu, Krishnendu Sinha, Zacharia Shah, Salim Shah, Suman Chakrabarty

Version 1 posted 31 October 2022

452

Downloads

Refine Search

69 results in molecular dynamics simulation in Keywords: molecular dynamics simulation

The surprising ineffectiveness of molecular dynamics coordinates for predicting bioactivity with machine learning

From Slit Pores to 3D Frameworks: Advances in Molecular Modeling of Adsorption in Nanoporous Carbons

Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations

Computational Guided Identification of Novel Potent Inhibitors of NTD-N-Protein of SARS-CoV-2

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

Extensive Evaluation of Force Fields for G-Quadruplexes

Sequence specificity despite intrinsic disorder: how a disease-associated Val/Met polymorphism rearranges tertiary interactions in a long disordered protein

Automated Construction of Neural Network Potential Energy Surface: The Enhanced Self-Organizing Incremental Neural Network Deep Potential Method

Simulating Surfactant-Iron Oxide Interfaces: From Density Functional Theory to Molecular Dynamics

Allosteric Modulation of PCSK9-LDLR Interaction: Can Structureless Loops be Drug Targets?

69 results in Keywords: molecular dynamics simulation