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Chemical Engineering and Industrial Chemistry

Working Paper

Force–Field–Based Computational Study of the Thermodynamics of a Large Set of Aqueous Alkanolamine Solvents for Post–Combustion CO2 Capture

Javad Noroozi, William Smith

Version 1 posted 01 July 2021

479

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Physical Chemistry

Working Paper

BAR-Based Multi-Dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscape

Xiaohui Wang, Qiaole He, Zhaoxi Sun

Version 2 posted 08 March 2019

1,206

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Theoretical and Computational Chemistry

Working Paper

Improved Prediction of Solvation Free Energies by Machine-Learning Polarizable Continuum Solvation Model

Amin Alibakhshi, Bernd Hartke

Version 1 posted 17 February 2021

359

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Theoretical and Computational Chemistry

Working Paper

Robust, Efficient and Automated Methods for Accurate Prediction of Protein-Ligand Binding Affinities in AMBER Drug Discovery Boost

Tai-Sung Lee, Hsu-Chun Tsai, Abir Ganguly, Timothy J Giese, Darrin M. York

Version 1 posted 08 June 2021

1,057

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Theoretical and Computational Chemistry

Working Paper

Improved Sampling in Ab Initio-Based Free Energy Calculations of Amino Acids at Solid-Liquid Interfaces: A Tight-Binding Assessment on TiO2 Anatase (101)

Lorenzo Agosta, Erik G. Brandt, Alexander Lyubartsev

Version 2 posted 07 June 2019

808

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Theoretical and Computational Chemistry

Working Paper

BAR-based Optimum Adaptive Steered MD for Configurational Sampling

Xiaohui Wang, Xingzhao Tu, Boming Deng, John Z. H. Zhang, Zhaoxi Sun

Version 2 posted 10 January 2019

1,325

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Theoretical and Computational Chemistry

Working Paper

Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics

Paolo Raiteri, Alicia Schuitemaker, Julian Gale

Version 2 posted 02 April 2020

954

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Physical Chemistry

Working Paper

Shermo: A General Code for Calculating Molecular Thermochemistry Properties

Tian Lu, qinxue chen

Version 1 posted 18 May 2020

2,713

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5

Citations

Theoretical and Computational Chemistry

Working Paper

Generate, Repurpose, Validate: A Receptor-Mediated Atom-by-Atom Drug Generation for SARS-Cov-2 Spike Protein and Similarity-Mapped Drug Repurposing for COVID-19 with Rigorous Free Energy Validation Using Well-Tempered Metadynamics

Rituparno Chowdhury, Venkata Sai Sreyas Adury, Amal Vijay, Reman K. Singh, Arnab Mukherjee

Version 1 posted 18 May 2020

1,077

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2

Citations

Theoretical and Computational Chemistry

Working Paper

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

Daniel Cole, Letif Mones, Gábor Csányi

Version 2 posted 03 September 2019

1,227

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63 results in Free Energy in Keywords: Free Energy

Force–Field–Based Computational Study of the Thermodynamics of a Large Set of Aqueous Alkanolamine Solvents for Post–Combustion CO2 Capture

BAR-Based Multi-Dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscape

Improved Prediction of Solvation Free Energies by Machine-Learning Polarizable Continuum Solvation Model

Robust, Efficient and Automated Methods for Accurate Prediction of Protein-Ligand Binding Affinities in AMBER Drug Discovery Boost

Improved Sampling in Ab Initio-Based Free Energy Calculations of Amino Acids at Solid-Liquid Interfaces: A Tight-Binding Assessment on TiO2 Anatase (101)

BAR-based Optimum Adaptive Steered MD for Configurational Sampling

Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics

Shermo: A General Code for Calculating Molecular Thermochemistry Properties

Generate, Repurpose, Validate: A Receptor-Mediated Atom-by-Atom Drug Generation for SARS-Cov-2 Spike Protein and Similarity-Mapped Drug Repurposing for COVID-19 with Rigorous Free Energy Validation Using Well-Tempered Metadynamics

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

63 results in Keywords: Free Energy