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Amino Acid Principal Component Analysis (AAPCA) and its Applications in Protein Structural Class Prediction

Journal of biomolecular structure & dynamics, 2006-06, Vol.23 (6), p.635-640

2006

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Exploration of the potential neuroprotective compounds targeting GluN1-GluN2B NMDA receptors

Journal of biomolecular structure & dynamics, 2023-12, Vol.ahead-of-print (ahead-of-print), p.1-9

2023

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Molecular insights into sarcopenia: ferroptosis-related genes as diagnostic and therapeutic targets

Journal of biomolecular structure & dynamics, 2024-01, p.1-19

2024

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Mechanism of Xiaoyao San in treating non-alcoholic fatty liver disease with liver depression and spleen deficiency: based on bioinformatics, metabolomics and in vivo experiments

Journal of biomolecular structure & dynamics, 2024-07, Vol.42 (10), p.5128-5146

2024

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Recognition mechanism of Wilms' tumour suppressor protein and DNA triplets: insights from molecular dynamics simulation and free energy analysis

Journal of biomolecular structure & dynamics, 2019-02, Vol.37 (3), p.562-575

2019

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Insights into the selectivity of a brain-penetrant CDK4/6 vs CDK1/2 inhibitor for glioblastoma used in multiple replica molecular dynamics simulations

Journal of biomolecular structure & dynamics, 2023-12, p.1-20

2023

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Molecular basis of SMAC-XIAP binding and the effect of electrostatic polarization

Journal of biomolecular structure & dynamics, 2021-01, Vol.39 (2), p.743-752

2021

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Discovery of novel inhibitors of SARS-CoV-2 main protease

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (23), p.12526-12534

2022

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A computational insight into binding modes of inhibitors XD29, XD35, and XD28 to bromodomain-containing protein 4 based on molecular dynamics simulations

Journal of biomolecular structure & dynamics, 2018-04, Vol.36 (5), p.1212-1224

2018

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Investigation of the binding interaction between estazolam and bovine serum albumin: multi-spectroscopic methods and molecular docking technique

Journal of biomolecular structure & dynamics, 2017-12, Vol.35 (16), p.3605-3614

2017

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Study of interaction between citrate-coated silver nanoparticles and gamma globulin using spectroscopic method

Journal of biomolecular structure & dynamics, 2019-11, Vol.37 (16), p.4251-4257

2019

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Binding modes and conformational changes of FK506-binding protein 51 induced by inhibitor bindings: insight into molecular mechanisms based on multiple simulation technologies

Journal of biomolecular structure & dynamics, 2020-05, Vol.38 (7), p.2141-2155

2020

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Withanone and Withaferin-A are predicted to interact with transmembrane protease serine 2 (TMPRSS2) and block entry of SARS-CoV-2 into cells

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (1), p.1-13

2022

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Insights into the interaction of ulipristal acetate and human serum albumin using multi-spectroscopic methods, molecular docking, and dynamic simulation

Journal of biomolecular structure & dynamics, 2019-07, Vol.37 (11), p.2989-2998

2019

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Insights into small molecule inhibitor bindings to PD-L1 with residue-specific binding free energy calculation

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (22), p.12277-12285

2022

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Electrostatic interaction-mediated conformational changes of adipocyte fatty acid binding protein probed by molecular dynamics simulation

Journal of biomolecular structure & dynamics, 2019-09, Vol.37 (14), p.3583-3595

2019

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Alanine scanning combined with interaction entropy studying the differences of binding mechanism on HIV-1 and HIV-2 proteases with inhibitor

Journal of biomolecular structure & dynamics, 2021-03, Vol.39 (5), p.1588-1599

2021

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Protein dynamics and motions in relation to their functions: several case studies and the underlying mechanisms

Journal of biomolecular structure & dynamics, 2014-03, Vol.32 (3), p.372-393

2014

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Computational simulation studies on the binding selectivity of Wee1 and Checkpoint kinase 1 by molecular dynamics simulation combined with free energy calculations

Journal of biomolecular structure & dynamics, 2022-02, Vol.40 (3), p.1172-1181

2022

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Two-dimensional infrared spectral explorations into bilayer and monolayer self-assemblies of amphiphilic polypeptides

Journal of biomolecular structure & dynamics, 2021-01, Vol.39 (1), p.9-19

Zhang, Jun

2021

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In-silico anti-inflammatory potential of guaiane dimers from Xylopia vielana targeting COX-2

Journal of biomolecular structure & dynamics, 2022, Vol.40 (1), p.484-498

2022

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Modulation of p53 N-terminal transactivation domain 2 conformation ensemble and kinetics by phosphorylation

Journal of biomolecular structure & dynamics, 2020-06, Vol.38 (9), p.2613-2623

2020

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Decoding molecular mechanism of inhibitor bindings to CDK2 using molecular dynamics simulations and binding free energy calculations

Journal of biomolecular structure & dynamics, 2020-03, Vol.38 (4), p.985-996

2020

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Insight into binding mechanisms of inhibitors MKP56, MKP73, MKP86, and MKP97 to HIV-1 protease by using molecular dynamics simulation

Journal of biomolecular structure & dynamics, 2018-03, Vol.36 (4), p.981-992

2018

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Molecular dynamics studies of dog prion protein wild-type and its D159N mutant

Journal of biomolecular structure & dynamics, 2021-08, Vol.39 (12), p.4234-4242

Zhang, Jiapu

2021

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Amino Acid Principal Component Analysis (AAPCA) and its Applications in Protein Structural Class Prediction

Exploration of the potential neuroprotective compounds targeting GluN1-GluN2B NMDA receptors

Molecular insights into sarcopenia: ferroptosis-related genes as diagnostic and therapeutic targets

Mechanism of Xiaoyao San in treating non-alcoholic fatty liver disease with liver depression and spleen deficiency: based on bioinformatics, metabolomics and in vivo experiments

Recognition mechanism of Wilms' tumour suppressor protein and DNA triplets: insights from molecular dynamics simulation and free energy analysis

Insights into the selectivity of a brain-penetrant CDK4/6 vs CDK1/2 inhibitor for glioblastoma used in multiple replica molecular dynamics simulations

Molecular basis of SMAC-XIAP binding and the effect of electrostatic polarization

Discovery of novel inhibitors of SARS-CoV-2 main protease

A computational insight into binding modes of inhibitors XD29, XD35, and XD28 to bromodomain-containing protein 4 based on molecular dynamics simulations

Investigation of the binding interaction between estazolam and bovine serum albumin: multi-spectroscopic methods and molecular docking technique

Study of interaction between citrate-coated silver nanoparticles and gamma globulin using spectroscopic method

Binding modes and conformational changes of FK506-binding protein 51 induced by inhibitor bindings: insight into molecular mechanisms based on multiple simulation technologies

Withanone and Withaferin-A are predicted to interact with transmembrane protease serine 2 (TMPRSS2) and block entry of SARS-CoV-2 into cells

Insights into the interaction of ulipristal acetate and human serum albumin using multi-spectroscopic methods, molecular docking, and dynamic simulation

Insights into small molecule inhibitor bindings to PD-L1 with residue-specific binding free energy calculation

Electrostatic interaction-mediated conformational changes of adipocyte fatty acid binding protein probed by molecular dynamics simulation

Alanine scanning combined with interaction entropy studying the differences of binding mechanism on HIV-1 and HIV-2 proteases with inhibitor

Protein dynamics and motions in relation to their functions: several case studies and the underlying mechanisms

Computational simulation studies on the binding selectivity of Wee1 and Checkpoint kinase 1 by molecular dynamics simulation combined with free energy calculations

Two-dimensional infrared spectral explorations into bilayer and monolayer self-assemblies of amphiphilic polypeptides

In-silico anti-inflammatory potential of guaiane dimers from Xylopia vielana targeting COX-2

Modulation of p53 N-terminal transactivation domain 2 conformation ensemble and kinetics by phosphorylation

Decoding molecular mechanism of inhibitor bindings to CDK2 using molecular dynamics simulations and binding free energy calculations

Insight into binding mechanisms of inhibitors MKP56, MKP73, MKP86, and MKP97 to HIV-1 protease by using molecular dynamics simulation

Molecular dynamics studies of dog prion protein wild-type and its D159N mutant

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