Shuoyan Tan

Lanzhou, 730000, China

Last Updated: 09/26/2026

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Found 11 publications

Identification of novel LRRK2 inhibitors by structure-based virtual screening and alchemical free energy calculation.

Identification of novel LRRK2 inhibitors by structure-based virtual screening and alchemical free energy calculation.

Journal: Physical chemistry chemical physics : PCCP

Published: July 10, 2024

Unveiling the Selectivity Mechanism of Type-I LRRK2 Inhibitors by Computational Methods: Insights from Binding Thermodynamics and Kinetics Simulation.

Unveiling the Selectivity Mechanism of Type-I LRRK2 Inhibitors by Computational Methods: Insights from Binding Thermodynamics and Kinetics Simulation.

Journal: ACS chemical neuroscience

Published: August 30, 2023

Identification of LRRK2 Inhibitors through Computational Drug Repurposing.

Identification of LRRK2 Inhibitors through Computational Drug Repurposing.

Journal: ACS chemical neuroscience

Published: January 17, 2023

Improving drug-target affinity prediction via feature fusion and knowledge distillation.

Improving drug-target affinity prediction via feature fusion and knowledge distillation.

Journal: Briefings in bioinformatics

Published: January 10, 2023

Development, validation, and evaluation of a deep learning model to screen cyclin-dependent kinase 12 inhibitors in cancers.

Development, validation, and evaluation of a deep learning model to screen cyclin-dependent kinase 12 inhibitors in cancers.

Journal: European journal of medicinal chemistry

Published: December 04, 2022

Binding Thermodynamics and Dissociation Kinetics Analysis Uncover the Key Structural Motifs of Phenoxyphenol Derivatives as the Direct InhA Inhibitors and the Hotspot Residues of InhA.

Binding Thermodynamics and Dissociation Kinetics Analysis Uncover the Key Structural Motifs of Phenoxyphenol Derivatives as the Direct InhA Inhibitors and the Hotspot Residues of InhA.

Journal: International journal of molecular sciences

Published: July 28, 2022

Molecular Modeling Study on the Interaction Mechanism between the LRRK2 G2019S Mutant and Type I Inhibitors by Integrating Molecular Dynamics Simulation, Binding Free Energy Calculations, and Pharmacophore Modeling.

Molecular Modeling Study on the Interaction Mechanism between the LRRK2 G2019S Mutant and Type I Inhibitors by Integrating Molecular Dynamics Simulation, Binding Free Energy Calculations, and Pharmacophore Modeling.

Journal: ACS chemical neuroscience

Published: February 21, 2022

Virtual Screening and Biological Activity Evaluation of New Potent Inhibitors Targeting LRRK2 Kinase Domain.

Virtual Screening and Biological Activity Evaluation of New Potent Inhibitors Targeting LRRK2 Kinase Domain.

Journal: ACS chemical neuroscience

Published: August 13, 2021

MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm.

MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm.

Journal: Briefings in bioinformatics

Published: April 18, 2020

Probing the Molecular Mechanism of Rifampin Resistance Caused by the Point Mutations S456L and D441V on Mycobacterium tuberculosis RNA Polymerase through Gaussian Accelerated Molecular Dynamics Simulation.

Probing the Molecular Mechanism of Rifampin Resistance Caused by the Point Mutations S456L and D441V on Mycobacterium tuberculosis RNA Polymerase through Gaussian Accelerated Molecular Dynamics Simulation.

Journal: Antimicrobial agents and chemotherapy

Published: December 12, 2019

Conformation Transition of Intracellular Part of Glucagon Receptor in Complex With Agonist Glucagon by Conventional and Accelerated Molecular Dynamics Simulations.

Conformation Transition of Intracellular Part of Glucagon Receptor in Complex With Agonist Glucagon by Conventional and Accelerated Molecular Dynamics Simulations.

Journal: Frontiers in chemistry

Published: September 19, 2019

Showing 1-11 of 11

Last Updated: 09/26/2026