List of works - Zhijian Xu

2Ch-2N square and hexagon interactions: a combined crystallographic data analysis and computational study

scientific article published on 20 September 2019

A knowledge-based halogen bonding scoring function for predicting protein-ligand interactions

scientific article published on 27 September 2013

Antitumor effect of dobutamine on multiple myeloma via mitogen-activated protein kinase pathway in vitro.

scientific article published on 26 October 2016

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

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

scientific article published on 16 December 2019

Cover Image

scientific article published on 24 December 2021

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

scientific article published on 16 July 2019

DCZ0814 induces apoptosis and G0/G1 phase cell cycle arrest in myeloma by dual inhibition of mTORC1/2

scientific article published on 27 May 2019

DCZ3301, a novel cytotoxic agent, inhibits proliferation in diffuse large B-cell lymphoma via the STAT3 pathway.

scientific article published on 12 October 2017

Energetics and structural characterization of the "DFG-flip" conformational transition of B-RAF kinase: a SITS molecular dynamics study

scientific article published on 14 December 2016

Exploring transition pathway and free-energy profile of large-scale protein conformational change by combining normal mode analysis and umbrella sampling molecular dynamics.

scientific article

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

scientific article published on 01 July 2019

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

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

Odorant-Binding Protein 3-Oriented Rational Design and Discovery of Novel Jasmonate Derivatives as Potential Aphid-Repellent Agents

scientific article published in 2022

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

Picture‐word order compound protein interaction: Predicting compound‐protein interaction using structural images of compounds

scientific article published on 30 November 2021

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

Pterostilbene Inhibits Human Multiple Myeloma Cells via ERK1/2 and JNK Pathway In Vitro and In Vivo.

scientific article

Rational Design and Identification of Novel Piperine Derivatives as Multichitinase Inhibitors

scientific article published in 2022

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

scientific article published on 01 December 2020

The Underestimated Halogen Bonds Forming with Protein Side Chains in Drug Discovery and Design.

scientific article published on 19 December 2016

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

scientific article published in February 2018

Underestimated Halogen Bonds Forming with Protein Backbone in Protein Data Bank

scientific article

Underestimated Noncovalent Interactions in Protein Data Bank

scientific article published on 25 July 2019

List of works by Zhijian Xu

2Ch-2N square and hexagon interactions: a combined crystallographic data analysis and computational study

A knowledge-based halogen bonding scoring function for predicting protein-ligand interactions

Antitumor effect of dobutamine on multiple myeloma via mitogen-activated protein kinase pathway in vitro.

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

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

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

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

Cover Image

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

DCZ0814 induces apoptosis and G0/G1 phase cell cycle arrest in myeloma by dual inhibition of mTORC1/2

DCZ3301, a novel cytotoxic agent, inhibits proliferation in diffuse large B-cell lymphoma via the STAT3 pathway.

Energetics and structural characterization of the "DFG-flip" conformational transition of B-RAF kinase: a SITS molecular dynamics study

Exploring transition pathway and free-energy profile of large-scale protein conformational change by combining normal mode analysis and umbrella sampling molecular dynamics.

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

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

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

Odorant-Binding Protein 3-Oriented Rational Design and Discovery of Novel Jasmonate Derivatives as Potential Aphid-Repellent Agents

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

Picture‐word order compound protein interaction: Predicting compound‐protein interaction using structural images of compounds

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

Pterostilbene Inhibits Human Multiple Myeloma Cells via ERK1/2 and JNK Pathway In Vitro and In Vivo.

Rational Design and Identification of Novel Piperine Derivatives as Multichitinase Inhibitors

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

The Underestimated Halogen Bonds Forming with Protein Side Chains in Drug Discovery and Design.

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

Underestimated Halogen Bonds Forming with Protein Backbone in Protein Data Bank

Underestimated Noncovalent Interactions in Protein Data Bank