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Theoretical and Computational Chemistry

Working Paper

Incorporating Neural Networks into the AMOEBA Polarizable Force Field

Yanxing Wang, Théo Jaffrelot Inizan, Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren

Version 3 posted 14 December 2023

999

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Theoretical and Computational Chemistry

Working Paper

Implementation of Geometry Dependent Charge Flux into Polarizable AMOEBA+ Potential

Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren

Version 1 posted 13 December 2019

505

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Theoretical and Computational Chemistry

Working Paper

Interfacial Water Many-body Effects Drive Structural Dynamics and Allosteric interactions in SARS-CoV-2 Main Protease Dimerization Interface

Dina El Ahdab, Louis Lagardère, Theo Jaffrelot Inizan, Frédéric Célerse, Chengwen Liu, Olivier Adjoua, Luc-Henri Jolly, Nohad Gresh, Zeina Hobaika, Pengyu Ren, Richard G. Maroun, Jean-Philip Piquemal

Version 2 posted 02 June 2021

599

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Theoretical and Computational Chemistry

Working Paper

High-Resolution Mining of SARS-CoV-2 Main Protease Conformational Space: Supercomputer-Driven Unsupervised Adaptive Sampling

Theo Jaffrelot Inizan, Frédéric Célerse, Olivier Adjoua, Dina El Ahdab, Luc-Henri Jolly, Chengwen Liu, Pengyu Ren, Matthieu Montes, Nathalie Lagarde, Louis Lagardère, Pierre Monmarché, Jean-Philip Piquemal

Version 6 posted 28 January 2021

2,158

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Theoretical and Computational Chemistry

Working Paper

Computational Investigation of a Series of Small Molecules as Lead Compounds for Lysyl hydroxylase-2 (LH2) Inhibition

Yazdan Maghsoud, Erik Antonio Vázquez-Montelongo, Xudong Yang, Chengwen Liu, Zhifeng Jing, Juhoon Lee, Matthew Harger, Ally K. Smith, Miguel Espinoza, Hou-Fu Guo, Jonathan M. Kurie, Kevin N. Dalby, Pengyu Ren, G. Andrés Cisneros

Version 1 posted 01 September 2022

249

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Physical Chemistry

Working Paper

AMOEBA+ Classical Potential for Modeling Molecular Interactions

Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren

Version 3 posted 15 May 2019

1,686

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Theoretical and Computational Chemistry

Working Paper

E2EDNA: Simulation Protocol for DNA Aptamers with Ligands

Michael Kilgour, Tao Liu, Brandon Walker, Pengyu Ren, Lena Simine

Version 1 posted 21 June 2021

570

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Theoretical and Computational Chemistry

Working Paper

Targeting RNA with Small Molecules using State-of-the-Art Methods Provides Highly Predictive Affinities of Riboswitch Inhibitors

Narjes Ansari, Chengwen Liu, Florent Hedin, Jérôme Hénin, Jay W. Ponder, Pengyu Ren, Jean-Philip Piquemal, Louis Lagardère, Krystel El Hage

Version 2 posted 28 October 2024

902

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2

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Polymer Science

Working Paper

Electricity-driven photodegradable polymer synthesis from CO2 and H2O

Fulin Zhou, Zhibo Yao, Wen Zhong, Minghang Ji, Zhaokun Li, Han Yin, Ning Sun, Yiyang Wang, Pengyu Liu, Jun Li, Yongfeng Zhou, Shan Tang

Version 1 posted 16 May 2025

24

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Refine Search

9 results in Pengyu Liu in Authors: Pengyu Liu

Incorporating Neural Networks into the AMOEBA Polarizable Force Field

Implementation of Geometry Dependent Charge Flux into Polarizable AMOEBA+ Potential

Interfacial Water Many-body Effects Drive Structural Dynamics and Allosteric interactions in SARS-CoV-2 Main Protease Dimerization Interface

High-Resolution Mining of SARS-CoV-2 Main Protease Conformational Space: Supercomputer-Driven Unsupervised Adaptive Sampling

Computational Investigation of a Series of Small Molecules as Lead Compounds for Lysyl hydroxylase-2 (LH2) Inhibition

AMOEBA+ Classical Potential for Modeling Molecular Interactions

E2EDNA: Simulation Protocol for DNA Aptamers with Ligands

Targeting RNA with Small Molecules using State-of-the-Art Methods Provides Highly Predictive Affinities of Riboswitch Inhibitors

Electricity-driven photodegradable polymer synthesis from CO2 and H2O

9 results in Authors: Pengyu Liu