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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

316

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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

639

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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

791

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Theoretical and Computational Chemistry

Working Paper

Sub-millisecond Atomistic Simulations Reveal Hydrogen Bond-Driven Diffusion of a Guest Peptide in Protein-RNA Condensate

Ilona C. Unarta, Siqin Cao, Eshani C. Goonetilleke, Jiani Niu, Samuel H. Gellman, Xuhui Huang

Version 1 posted 12 December 2023

268

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Theoretical and Computational Chemistry

Review

Replica Exchange with Solute Tempering for Protein Conformational Sampling

Yichong Lao, Michael O’Connor, Xuhui Huang

Version 1 posted 09 August 2024

315

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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

658

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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

674

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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

414

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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

639

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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

372

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Refine Search

14 results in Xuhui Huang in Authors: Xuhui Huang

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

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

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

Sub-millisecond Atomistic Simulations Reveal Hydrogen Bond-Driven Diffusion of a Guest Peptide in Protein-RNA Condensate

Replica Exchange with Solute Tempering for Protein Conformational Sampling

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

GraphVAMPnets for Uncovering Slow Collective Variables of Self-Assembly Dynamics

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

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

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

14 results in Authors: Xuhui Huang