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List of works by Jinan Wang

Deciphering molecular mechanism behind conformational change of the São Paolo metallo-β-lactamase 1 by using enhanced sampling

scientific article published on 28 December 2019

Exploring binding mechanisms of VEGFR2 with three drugs lenvatinib, sorafenib, and sunitinib by molecular dynamics simulation and free energy calculation

scientific article published on 19 February 2019

GLOW: A Workflow Integrating Gaussian-Accelerated Molecular Dynamics and Deep Learning for Free Energy Profiling

scientific article published on 24 February 2022

Gaussian Accelerated Molecular Dynamics in OpenMM

scientific article published in 2022

Halogen bonding in differently charged complexes: basic profile, essential interaction terms and intrinsic σ-hole

scientific article published on 01 July 2019

Identification and Validation of an Aspergillus nidulans Secondary Metabolite Derivative as an Inhibitor of the Musashi-RNA Interaction

scientific article published on 08 August 2020

Inhibiting mechanism of small molecule toward the p53-MDM2 interaction: A molecular dynamic exploration

scientific article published on 02 July 2018

Investigation of Family 18 Chitinases and Inhibitors by Computer-Aided Approaches ⬇️

scientific article published on April 1, 2012

Mechanistic Insights into Specific G Protein Interactions with Adenosine Receptors

scientific article published on 22 July 2019

Peptide Gaussian accelerated molecular dynamics (Pep-GaMD): Enhanced sampling and free energy and kinetics calculations of peptide binding

scientific article published on 01 October 2020

Positive allosteric mechanisms of adenosine A<sub>1</sub> receptor-mediated analgesia

scientific article published on 08 September 2021

Protein–Protein Interaction-Gaussian Accelerated Molecular Dynamics (PPI-GaMD): Characterization of Protein Binding Thermodynamics and Kinetics

scientific article published on 31 January 2022

Velocity-scaling optimized replica exchange molecular dynamics of proteins in a hybrid explicit/implicit solvent ⬇️

scientific article published on August 28, 2011

Zinc ion-induced conformational changes in new Delphi metallo-β-lactamase 1 probed by molecular dynamics simulations and umbrella sampling.

scientific article published on 12 January 2017

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