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Theoretical and Computational Chemistry

Working Paper

A Physics-Aware Neural Network for Protein-Ligand Interactions with Quantum Chemical Accuracy

Zachary Glick, Derek Metcalf, Caroline Sargent, Steven Spronk, Alexios Koutsoukas, Daniel Cheney, C. David Sherrill

Version 1 posted 16 February 2024

922

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Theoretical and Computational Chemistry

Working Paper

Robust Protein-Ligand Interaction Modeling Integrating Physical Laws and Geometric Knowledge for Absolute Binding Free Energy Calculation

Qun Su, Jike Wang, Qiaolin Gou, Renling Hu, Hui Zhang, Linlong Jiang, Tianyue Wang, Yifei Liu, Chao Shen, Yu Kang, Chang-Yu Hsieh, Tingjun Hou

Version 1 posted 15 November 2024

174

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Biological and Medicinal Chemistry

Working Paper

HSADab: A Comprehensive Database for Human Serum Albumin

Lei Zheng, Zhaoyi Zeng, Yao Zhao, Xiao Liu, Zhe Huai, Xudong Zhang, Zhaoxi Sun, John Z.H. Zhang

Version 1 posted 20 May 2024

174

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1

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Biological and Medicinal Chemistry

Working Paper

Using Interaction Fingerprints as a Strategy of Protein-Ligand Interaction Patterns Recognition and Post-Docking Analysis

Andrelly Martins-José, Julio CD LOPES

Version 1 posted 12 April 2024

182

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Physical Chemistry

Working Paper

Effects of enzyme-ligand interactions on the photoisomerization of a light-regulated chemotherapeutic drug

Ruibin Liang, Amirhossein Bakhtiiari

Version 1 posted 25 January 2022

285

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Theoretical and Computational Chemistry

Working Paper

A Protein-Ligand Interaction-focused 3D Molecular Generative Framework for Generalizable Structure-based Drug Design

Wonho Zhung, Hyeongwoo Kim, Woo Youn Kim

Version 1 posted 13 June 2023

1,098

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Biological and Medicinal Chemistry

Working Paper

Quantum-based modeling of protein-ligand interaction: The complex of RutA with uracil and molecular oxygen

Igor Polyakov, Alexander Nemukhin, Tatiana Domratcheva, Anna Kulakova, Bella Grigorenko

Version 1 posted 22 July 2022

150

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7 results in Protein-ligand Interaction in Keywords: Protein-ligand Interaction

A Physics-Aware Neural Network for Protein-Ligand Interactions with Quantum Chemical Accuracy

Robust Protein-Ligand Interaction Modeling Integrating Physical Laws and Geometric Knowledge for Absolute Binding Free Energy Calculation

HSADab: A Comprehensive Database for Human Serum Albumin

Using Interaction Fingerprints as a Strategy of Protein-Ligand Interaction Patterns Recognition and Post-Docking Analysis

Effects of enzyme-ligand interactions on the photoisomerization of a light-regulated chemotherapeutic drug

A Protein-Ligand Interaction-focused 3D Molecular Generative Framework for Generalizable Structure-based Drug Design

Quantum-based modeling of protein-ligand interaction: The complex of RutA with uracil and molecular oxygen

7 results in Keywords: Protein-ligand Interaction