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Biological and Medicinal Chemistry

Working Paper

In Silico Investigation on the Binding of Organoselenium Compounds with Target Proteins of SARS-CoV-2 Infection Cycle

Beena Gobind Singh, Amit Kunwar

Version 1 posted 02 July 2020

617

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1

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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

915

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1

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Biological and Medicinal Chemistry

Working Paper

Amphiphilic Stilbene Derivatives Attenuate the Neurotoxicity of Soluble Aβ42 Oligomers by Controlling Their Interactions with Cell Membranes

Liviu M. Mirica

Version 2 posted 22 August 2022

366

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Theoretical and Computational Chemistry

Working Paper

Blinded Prediction of Protein-Ligand Binding Affinity Using Amber Thermodynamic Integration for the 2018 D3R Grand Challenge 4

Junjie Zou, Chuan Tian, Carlos Simmerling

Version 1 posted 24 June 2019

1,076

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Biological and Medicinal Chemistry

Review

A Novel Atom Pair Attention Methodology for Molecular Representation Learning

Haotong Sun, Yinghui Jiang, Minhao Wang, Xianglu Xiao, Xinchen Wan, Miru Tang, Xurui Jin, Zhangming Niu, Hongming Chen

Version 1 posted 23 December 2022

256

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Biological and Medicinal Chemistry

Working Paper

A General Picture of Cucurbit[8]uril Host-Guest Binding: Recalibrating Bonded Interactions

Zhaoxi Sun, Qiaole He, Zhihao Gong, Payam Kalhor, Zhe Huai, Zhirong Liu

Version 1 posted 07 October 2021

186

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Biological and Medicinal Chemistry

Working Paper

Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets

Agastya P. Bhati, Art Hoti, Andrew Potterton, Mateusz K. Bieniek, Peter V. Coveney

Version 3 posted 10 May 2023

447

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Biological and Medicinal Chemistry

Working Paper

Improving ΔΔG predictions with a multi-task convolutional Siamese Network

Andrew McNutt, David Koes

Version 1 posted 14 December 2021

627

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Biological and Medicinal Chemistry

Working Paper

Primary vs Secondary: Directionalized Guest Coordination in β-Cyclodextrin Derivatives

Zhaoxi Sun, Lei Zheng, Kai Wang, Zhe Huai, Zhirong Liu

Version 1 posted 22 June 2022

261

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Large Scale Study of Ligand-Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

Agastya P Bhati, Peter V. Coveney

Version 2 posted 02 March 2022

502

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Refine Search

31 results in Binding affinity in Keywords: Binding affinity

In Silico Investigation on the Binding of Organoselenium Compounds with Target Proteins of SARS-CoV-2 Infection Cycle

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

Amphiphilic Stilbene Derivatives Attenuate the Neurotoxicity of Soluble Aβ42 Oligomers by Controlling Their Interactions with Cell Membranes

Blinded Prediction of Protein-Ligand Binding Affinity Using Amber Thermodynamic Integration for the 2018 D3R Grand Challenge 4

A Novel Atom Pair Attention Methodology for Molecular Representation Learning

A General Picture of Cucurbit[8]uril Host-Guest Binding: Recalibrating Bonded Interactions

Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets

Improving ΔΔG predictions with a multi-task convolutional Siamese Network

Primary vs Secondary: Directionalized Guest Coordination in β-Cyclodextrin Derivatives

Large Scale Study of Ligand-Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

31 results in Keywords: Binding affinity