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Biological and Medicinal Chemistry

Working Paper

Interfacial Choline-Aromatic Cation-Pi Interactions Can Contribute as Much to Peripheral Protein Affinity for Membranes as Aromatics Inserted Below the Phosphates

Qaiser Waheed, Hanif M. Khan, Tao He, Mary Roberts, Anne Gershenson, Nathalie Reuter

Version 1 posted 05 June 2019

416

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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

1,029

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2

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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

798

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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

1,202

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Theoretical and Computational Chemistry

Working Paper

SAMPL7 Host-Guest Challenge Overview: Assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations

Martin Amezcua, Léa El Khoury, David Mobley

Version 2 posted 17 November 2020

882

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1

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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

947

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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

1,311

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Materials Science

Working Paper

On the Adsorption of Aspartate Derivatives to Calcite Surfaces in Aqueous Environment

Robert Stepic, Lara Jurković, Ksenia Klementyeva, Marko Ukrainczyk, Matija Gredičak, David Matthew Smith, Damir Kralj, Ana-Sunčana Smith

Version 1 posted 09 January 2020

460

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Theoretical and Computational Chemistry

Working Paper

Modelling Flexible Protein-Ligand Binding in p38α MAP Kinase using the QUBE Force Field

Joshua Horton, Alice Allen, Daniel Cole

Version 1 posted 11 October 2019

477

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Theoretical and Computational Chemistry

Working Paper

Atomistic Origins of Biomass Recalcitrance in Organosolv Pretreatment

Daipayan Sarkar, Ian Santiago, Josh Vermaas

Version 1 posted 23 September 2022

164

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53 results in Free energy in Keywords: Free energy

Interfacial Choline-Aromatic Cation-Pi Interactions Can Contribute as Much to Peripheral Protein Affinity for Membranes as Aromatics Inserted Below the Phosphates

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

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

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

SAMPL7 Host-Guest Challenge Overview: Assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations

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

BAR-based Optimum Adaptive Steered MD for Configurational Sampling

On the Adsorption of Aspartate Derivatives to Calcite Surfaces in Aqueous Environment

Modelling Flexible Protein-Ligand Binding in p38α MAP Kinase using the QUBE Force Field

Atomistic Origins of Biomass Recalcitrance in Organosolv Pretreatment

53 results in Keywords: Free energy