Theoretical studies on the selective mechanisms of GSK3β and CDK2 by molecular dynamics simulations and free energy calculations

Molecular principle of the cyclin-dependent kinase selectivity of 4-(thiazol-5-yl)-2-(phenylamino) pyrimidine-5-carbonitrile derivatives revealed by molecular modeling studies

(2016) Xiaotian Kong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein–protein binding free energies and re-rank binding poses generated by protein–protein docking

(2016) Fu Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The cytoskeleton as a novel therapeutic target for old neurodegenerative disorders

(2016) Jessica Eira et al.   PROGRESS IN NEUROBIOLOGY

Molecular dynamics study of the inhibitory effects of ChEMBL474807 on the enzymes GSK-3β and CDK-2

(2015) Przemysław Czeleń et al.   JOURNAL OF MOLECULAR MODELING

Exploring the binding mechanisms of MIF to CXCR2 using theoretical approaches

(2015) Lei Xu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Importance of protein flexibility in ranking inhibitor affinities: modeling the binding mechanisms of piperidine carboxamides as Type I1/2 ALK inhibitors

(2015) Xiaotian Kong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Targeting Cyclin-Dependent Kinases and Cell Cycle Progression in Human Cancers

(2015) Loredana Santo et al.   SEMINARS IN ONCOLOGY

Revealing the favorable dissociation pathway of type II kinase inhibitors via enhanced sampling simulations and two-end-state calculations

(2015) Huiyong Sun et al.   Scientific Reports

The competitive binding between inhibitors and substrates of HCV NS3/4A protease: A general mechanism of drug resistance

(2014) Yan Guan et al.   ANTIVIRAL RESEARCH

Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set

(2014) Huiyong Sun et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessing the performance of MM/PBSA and MM/GBSA methods. 5. Improved docking performance using high solute dielectric constant MM/GBSA and MM/PBSA rescoring

(2014) Huiyong Sun et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Activator or inhibitor? GSK-3 as a new drug target

(2013) Fumi Takahashi-Yanaga   BIOCHEMICAL PHARMACOLOGY

New insights into the role of glycogen synthase kinase-3 in Alzheimer's disease

(2013) Miguel Medina et al.   EXPERT OPINION ON THERAPEUTIC TARGETS

Molecular Principle of Topotecan Resistance by Topoisomerase I Mutations through Molecular Modeling Approaches

(2013) Peichen Pan et al.   Journal of Chemical Information and Modeling

Assessing the Performance of MM/PBSA and MM/GBSA Methods. 3. The Impact of Force Fields and Ligand Charge Models

(2013) Lei Xu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Dynamic Structural Model of Expanded RNA CAG Repeats: A Refined X-ray Structure and Computational Investigations Using Molecular Dynamics and Umbrella Sampling Simulations

(2013) Ilyas Yildirim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structural basis of the interactions between CXCR4 and CXCL12/SDF-1 revealed by theoretical approaches

(2013) Lei Xu et al.   Molecular BioSystems

Theoretical studies on beta and delta isoform-specific binding mechanisms of phosphoinositide 3-kinase inhibitors

(2013) Jingyu Zhu et al.   Molecular BioSystems

Glycogen Synthase Kinase 3 as an Anticancer Drug Target: Novel Experimental Findings and Trends in the Design of Inhibitors

(2012) Dmitry I. Osolodkin et al.   CURRENT PHARMACEUTICAL DESIGN

Theoretical Studies on the Susceptibility of Oseltamivir against Variants of 2009 A/H1N1 Influenza Neuraminidase

(2012) Lin Li et al.   Journal of Chemical Information and Modeling

Discovery of Novel Potent and Highly Selective Glycogen Synthase Kinase-3β (GSK3β) Inhibitors for Alzheimer’s Disease: Design, Synthesis, and Characterization of Pyrazines

(2012) Stefan Berg et al.   JOURNAL OF MEDICINAL CHEMISTRY

Characterization of Domain–Peptide Interaction Interface: Prediction of SH3 Domain-Mediated Protein–Protein Interaction Network in Yeast by Generic Structure-Based Models

(2012) Tingjun Hou et al.   JOURNAL OF PROTEOME RESEARCH

Understanding microscopic binding of macrophage migration inhibitory factor with phenolic hydrazones by molecular docking, molecular dynamics simulations and free energy calculations

(2012) Lei Xu et al.   Molecular BioSystems

Discovery and optimization of triazine derivatives as ROCK1 inhibitors: molecular docking, molecular dynamics simulations and free energy calculations

(2012) Mingyun Shen et al.   Molecular BioSystems

A rational approach to selective pharmacophore designing: an innovative strategy for specific recognition of Gsk3β

(2012) H. Pradeep et al.   MOLECULAR DIVERSITY

Glycogen synthase kinase 3 beta positively regulates Notch signaling in vascular smooth muscle cells: role in cell proliferation and survival

(2011) Shaunta Guha et al.   BASIC RESEARCH IN CARDIOLOGY

Prediction of peptides binding to the PKA RIIα subunit using a hierarchical strategy

(2011) Tingjun Hou et al.   BIOINFORMATICS

Structure-Guided Design of a Highly Selective Glycogen Synthase Kinase-3β Inhibitor: a Superior Neuroprotective Pyrazolone Showing Antimania Effects

(2011) Wenwen Chen et al.   ChemMedChem

Molecular Dynamics Simulation, Free Energy Calculation and Structure-Based 3D-QSAR Studies of B-RAF Kinase Inhibitors

(2011) Ying Yang et al.   Journal of Chemical Information and Modeling

Glycogen synthase kinase (GSK)-3 promotes p70 ribosomal protein S6 kinase (p70S6K) activity and cell proliferation

(2011) S. Shin et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Rational design of potent GSK3β inhibitors with selectivity for Cdk1 and Cdk2

(2010) Dominique Lesuisse et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Structural Features Underlying Selective Inhibition of GSK3β by Dibromocantharelline: Implications for Rational Drug Design

(2010) Na Zhang et al.   Chemical Biology & Drug Design

Using Small Molecule GSK3β Inhibitors to Treat Inflammation

(2010) G. Klamer et al.   CURRENT MEDICINAL CHEMISTRY

Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

(2010) Tingjun Hou et al.   Journal of Chemical Information and Modeling

Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking

(2010) Tingjun Hou et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

In SilicoIdentification of the Potential Drug Resistance Sites over 2009 Influenza A (H1N1) Virus Neuraminidase

(2010) Huanxiang Liu et al.   MOLECULAR PHARMACEUTICS

Detecting and understanding combinatorial mutation patterns responsible for HIV drug resistance

(2010) J. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Unique and Overlapping Functions of GSK-3 Isoforms in Cell Differentiation and Proliferation and Cardiovascular Development

(2008) Thomas Force et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Characterization of Domain–Peptide Interaction Interface: A Case Study on the Amphiphysin-1 SH3 Domain

(2008) Tingjun Hou et al.   JOURNAL OF MOLECULAR BIOLOGY

Preclinical efficacy on GSK-3 inhibitors: Towards a future generation of powerful drugs

(2008) Ana Martinez   MEDICINAL RESEARCH REVIEWS

Predicting drug resistance of the HIV-1 protease using molecular interaction energy components

(2008) Tingjun Hou et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS