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Theoretical and Computational Chemistry

Working Paper

Exploring Transition States of Protein Conformational Changes via Out-of-Distribution Detection in the Hyperspherical Latent Space

Bojun Liu, Jordan G. Boysen, Ilona Christy Unarta, Xuefeng Du, Yixuan Li, Xuhui Huang

Version 1 posted 23 January 2024

915

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Theoretical and Computational Chemistry

Working Paper

Non-Markovian Dynamic Models Identify Non-Canonical KRAS-VHL Encounter Complex Conformations for Novel PROTAC Design

Yunrui Qiu, Rafal P. Wiewiora, Jesus A. Izaguirre, Huafeng Xu, Woody Sherman, Weiping Tang, Xuhui Huang

Version 1 posted 11 June 2024

669

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Theoretical and Computational Chemistry

Working Paper

Microsecond Timescale Simulations at the Transition State of PmHMGR Predict Remote Allosteric Residues

Taylor Quinn, Calvin N. Steussy, Brandon E. Haines, Jinping Lei, Wei Wang, Fu Kit Sheong, Cynthia V. Stauffacher, Xuhui Huang, Per-Ola Norrby, Paul Helquist, Olaf Wiest

Version 1 posted 21 October 2019

666

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Theoretical and Computational Chemistry

Working Paper

A Step-by-step Guide on How to Construct quasi-Markov State Models to Study Functional Conformational Changes of Biological Macromolecules

Andrew Kai-hei Yik, Yunrui Qiu, Ilona Christy Unarta, Siqin Cao, Xuhui Huang

Version 1 posted 17 February 2022

2,899

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Integrative Generalized Master Equation: A Theory to Study Long-timescale Biomolecular Dynamics via the Integrals of Memory Kernels

Siqin Cao, Yunrui Qiu, Michael Kalin, Xuhui Huang

Version 2 posted 17 January 2023

654

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1

Citations

Physical Chemistry

Working Paper

EPISOL: A Software Package with Expanded Functions to Perform 3D-RISM Calculations for the Solvation of Chemical and Biological Molecules

Siqin Cao, Michael Kalin, Xuhui Huang

Version 1 posted 31 October 2022

433

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Biological and Medicinal Chemistry

Working Paper

FeatureDock: Protein-Ligand Docking Guided by Physicochemical Feature-Based Local Environment Learning using Transformer

Mingyi Xue, Bojun Liu, Siqin Cao, Xuhui Huang

Version 1 posted 11 July 2024

861

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Biological and Medicinal Chemistry

Working Paper

Aggregation-Induced Emission Artificial Enzyme (AIEzyme) with DNase-Like Activity: Imaging and Matrix Cleavage for Combating Bacterial Biofilm

Lei Han, Yucui Zhang, Baojian Huang, Xuhui Bian

Version 2 posted 10 May 2023

334

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Theoretical and Computational Chemistry

Working Paper

GraphVAMPnets for Uncovering Slow Collective Variables of Self-Assembly Dynamics

Bojun Liu, Mingyi Xue, Yunrui Qiu, Kirill Konovalov, Michael O’Connor, Xuhui Huang

Version 1 posted 18 May 2023

710

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1

Citations

Physical Chemistry

Review

Memory unlocks the future of biomolecular dynamics: Transformative tools to uncover physical insights accurately and efficiently

Anthony Dominic III, Siqin Cao, Andres Montoya-Castillo, Xuhui Huang

Version 2 posted 27 April 2023

389

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Refine Search

14 results in Xuhui Huang in Authors: Xuhui Huang

Exploring Transition States of Protein Conformational Changes via Out-of-Distribution Detection in the Hyperspherical Latent Space

Non-Markovian Dynamic Models Identify Non-Canonical KRAS-VHL Encounter Complex Conformations for Novel PROTAC Design

Microsecond Timescale Simulations at the Transition State of PmHMGR Predict Remote Allosteric Residues

A Step-by-step Guide on How to Construct quasi-Markov State Models to Study Functional Conformational Changes of Biological Macromolecules

Integrative Generalized Master Equation: A Theory to Study Long-timescale Biomolecular Dynamics via the Integrals of Memory Kernels

EPISOL: A Software Package with Expanded Functions to Perform 3D-RISM Calculations for the Solvation of Chemical and Biological Molecules

FeatureDock: Protein-Ligand Docking Guided by Physicochemical Feature-Based Local Environment Learning using Transformer

Aggregation-Induced Emission Artificial Enzyme (AIEzyme) with DNase-Like Activity: Imaging and Matrix Cleavage for Combating Bacterial Biofilm

GraphVAMPnets for Uncovering Slow Collective Variables of Self-Assembly Dynamics

Memory unlocks the future of biomolecular dynamics: Transformative tools to uncover physical insights accurately and efficiently

14 results in Authors: Xuhui Huang