List of works - Weiliang Zhu

Accurate prediction of relative binding affinities of a series of HIV-1 protease inhibitors using semi-empirical quantum mechanical charge

scientific article published on 30 April 2020

Chemo- and Site-Selective Lysine Modification of Peptides and Proteins under Native Conditions Using the Water-Soluble Zolinium

scientific article published in 2022

Combined Virtual Screening and Substructure Search for Discovery of Novel FABP4 Inhibitors.

scientific article published on 15 August 2017

Computational Insights into the Conformational Accessibility and Binding Strength of SARS-CoV-2 Spike Protein to Human Angiotensin-Converting Enzyme 2

scientific article published on 04 December 2020

Computational study of the substituent effect of halogenated fused-ring heteroaromatics on halogen bonding

scientific article published on 15 September 2020

Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study

scientific article published on 16 December 2019

D3Pockets: A Method and Web Server for Systematic Analysis of Protein Pocket Dynamics

scientific article published on 16 July 2019

Design, Synthesis and Pharmacological Evaluation of Novel Hsp90N-terminal Inhibitors Without Induction of Heat Shock Response

scientific article published on 28 March 2019

Discovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography

scientific article published on 27 December 2019

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

scientific article published on 01 July 2019

How Well Can Implicit Solvent Simulations Explore Folding Pathways? A Quantitative Analysis of α-Helix Bundle Proteins.

scientific article published on 9 November 2017

Increasing the Sampling Efficiency of Protein Conformational Change by Combining a Modified Replica Exchange Molecular Dynamics and Normal Mode Analysis

scientific article published on 22 December 2020

Mass Spectrometry and Theoretical Investigation of VN n+ ( n = 8, 9, and 10) Clusters

scientific article published on 09 May 2018

Molecular Mechanism of Binding Selectivity of Inhibitors toward BACE1 and BACE2 Revealed by Multiple Short Molecular Dynamics Simulations and Free-Energy Predictions

scientific article published on 02 October 2019

Nelfinavir was predicted to be a potential inhibitor of 2019-nCov main protease by an integrative approach combining homology modelling, molecular docking and binding free energy calculation

scientific article published on 28 January 2020

Pharmacokinetics-Driven Optimization of 4(3 H)-Pyrimidinones as Phosphodiesterase Type 5 Inhibitors Leading to TPN171, a Clinical Candidate for the Treatment of Pulmonary Arterial Hypertension

scientific article published on 08 May 2019

Pterostilbene Induces Cell Apoptosis and Cell Cycle Arrest in T-Cell Leukemia/Lymphoma by Suppressing the ERK1/2 Pathway

scientific article published on 12 July 2017

Rh(III)-catalyzed Redox-Neutral Unsymmetrical C-H Alkylation and Amidation Reactions of N-Phenoxyacetamides.

scientific article

Substitution Effect of the Trifluoromethyl Group on the Bioactivity in Medicinal Chemistry: Statistical Analysis and Energy Calculations

scientific article published on 01 December 2020

Transgelin-2 as a therapeutic target for asthmatic pulmonary resistance.

scientific article published in February 2018

Underestimated Noncovalent Interactions in Protein Data Bank

scientific article published on 25 July 2019

Unveiling conformational dynamics changes of H-Ras induced by mutations based on accelerated molecular dynamics