14 results on '"Tan, Shuoyan"'
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2. Identification of novel LRRK2 inhibitors by structure-based virtual screening and alchemical free energy calculation.
3. Unveiling the Selectivity Mechanism of Type-I LRRK2 Inhibitors by Computational Methods: Insights from Binding Thermodynamics and Kinetics Simulation
4. Improving drug-target affinity prediction via feature fusion and knowledge distillation
5. Identification of LRRK2 Inhibitors through Computational Drug Repurposing
6. 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
7. 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
8. Virtual Screening and Biological Activity Evaluation of New Potent Inhibitors Targeting LRRK2 Kinase Domain
9. MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm
10. 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
11. Conformation Transition of Intracellular Part of Glucagon Receptor in Complex With Agonist Glucagon by Conventional and Accelerated Molecular Dynamics Simulations
12. Disclosing the Mechanism of Spontaneous Aggregation and Template-Induced Misfolding of the Key Hexapeptide (PHF6) of Tau Protein Based on Molecular Dynamics Simulation
13. MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm.
14. Probing the Molecular Mechanism of Rifampin Resistance Caused by the Point Mutations S456L and D441V on Mycobacterium tuberculosisRNA Polymerase through Gaussian Accelerated Molecular Dynamics Simulation
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