Atomistic insights into the lung cancer-associated L755P mutation in HER2 resistance to lapatinib: a molecular dynamics study

Recent computational advances in the identification of allosteric sites in proteins

(2014) Shaoyong Lu et al.   DRUG DISCOVERY TODAY

Structural basis of valmerins as dual inhibitors of GSK3β/CDK5

(2014) Xiaolong Li et al.   JOURNAL OF MOLECULAR MODELING

Dual-inhibitors of STAT5 and STAT3: studies from molecular docking and molecular dynamics simulations

(2014) Shengjuan Shao et al.   JOURNAL OF MOLECULAR MODELING

Harnessing Allostery: A Novel Approach to Drug Discovery

(2014) Shaoyong Lu et al.   MEDICINAL RESEARCH REVIEWS

Ligand induced change of β2adrenergic receptor from active to inactive conformation and its implication for the closed/open state of the water channel: insight from molecular dynamics simulation, free energy calculation and Markov state model analysis

(2014) Qifeng Bai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

The Structural Basis of ATP as an Allosteric Modulator

(2014) Shaoyong Lu et al.   PLoS Computational Biology

Molecular Simulation-Based Structural Prediction of Protein Complexes in Mass Spectrometry: The Human Insulin Dimer

(2014) Jinyu Li et al.   PLoS Computational Biology

P-loop Conformation Governed Crizotinib Resistance in G2032R-Mutated ROS1 Tyrosine Kinase: Clues from Free Energy Landscape

(2014) Huiyong Sun et al.   PLoS Computational Biology

In silico design: Extended molecular dynamic simulations of a new series of dually acting inhibitors against EGFR and HER2

(2013) Marawan Ahmed et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

The ErbB/HER family of protein-tyrosine kinases and cancer

(2013) Robert Roskoski   PHARMACOLOGICAL RESEARCH

Molecular Dynamics Reveal Binding Mode of Glutathionylspermidine by Trypanothione Synthetase

(2013) Oliver Koch et al.   PLoS One

Phosphorylation of the Retinoic Acid Receptor Alpha Induces a Mechanical Allosteric Regulation and Changes in Internal Dynamics

(2013) Yassmine Chebaro et al.   PLoS Computational Biology

A Water-Based Mechanism of Specificity and Resistance for Lapatinib with ErbB Family Kinases

(2012) Yulin Huang et al.   BIOCHEMISTRY

αC helix displacement as a general approach for allosteric modulation of protein kinases

(2012) Lorenzo Palmieri et al.   DRUG DISCOVERY TODAY

Targeting the EGFR signaling pathway in cancer therapy

(2012) Parthasarathy Seshacharyulu et al.   EXPERT OPINION ON THERAPEUTIC TARGETS

Insights into the Role of Magnesium Triad in myo-Inositol Monophosphatase: Metal Mechanism, Substrate Binding, and Lithium Therapy

(2012) Shaoyong Lu et al.   Journal of Chemical Information and Modeling

Mechanism of kinase inactivation and nonbinding of fratide to GSK3β due to K85M mutation: Molecular dynamics simulation and normal mode analysis

(2011) ShaoYong Lu et al.   BIOPOLYMERS

Structural Analysis of the Mechanism of Inhibition and Allosteric Activation of the Kinase Domain of HER2 Protein

(2011) Kathleen Aertgeerts et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Lapatinib, a Dual EGFR and HER2 Kinase Inhibitor, Selectively Inhibits HER2-Amplified Human Gastric Cancer Cells and is Synergistic with Trastuzumab In vitro and In vivo

(2010) Z. A. Wainberg et al.   CLINICAL CANCER RESEARCH

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Comparison of the EGFR resistance mutation profiles generated by EGFR-targeted tyrosine kinase inhibitors and the impact of drug combinations

(2008) Egle Avizienyte et al.   BIOCHEMICAL JOURNAL

Impact of Common Epidermal Growth Factor Receptor and HER2 Variants on Receptor Activity and Inhibition by Lapatinib

(2008) T. M. Gilmer et al.   CANCER RESEARCH

Acquired Resistance to Epidermal Growth Factor Receptor Kinase Inhibitors Associated with a Novel T854A Mutation in a Patient with EGFR-Mutant Lung Adenocarcinoma

(2008) J. Bean et al.   CLINICAL CANCER RESEARCH

EXEL-7647 Inhibits Mutant Forms of ErbB2 Associated with Lapatinib Resistance and Neoplastic Transformation

(2008) T. Trowe et al.   CLINICAL CANCER RESEARCH

All EGF(ErbB) receptors have preformed homo- and heterodimeric structures in living cells

(2008) R.-H. Tao et al.   JOURNAL OF CELL SCIENCE

The T790M mutation in EGFR kinase causes drug resistance by increasing the affinity for ATP

(2008) C.-H. Yun et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA