Computationally unraveling how ceritinib overcomes drug-resistance mutations in ALK-rearranged lung cancer

Homology modeling, molecular dynamic simulation, and docking based binding site analysis of human dopamine (D4) receptor

(2015) Minasadat Khoddami et al.   JOURNAL OF MOLECULAR MODELING

Homology modeling and molecular dynamics simulation of N-myristoyltransferase from Plasmodium falciparum: an insight into novel antimalarial drug design

(2015) Paulomi Paul et al.   JOURNAL OF MOLECULAR MODELING

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

Clinical challenges in targeting anaplastic lymphoma kinase in advanced non-small cell lung cancer

(2014) Namrata Vijayvergia et al.   CANCER CHEMOTHERAPY AND PHARMACOLOGY

Unraveling the Role of Arg4 and Arg6 in the Auto-Inhibition Mechanism of GSK3βFrom Molecular Dynamics Simulation

(2014) Linkai Mou et al.   Chemical Biology & Drug Design

Recent computational advances in the identification of allosteric sites in proteins

(2014) Shaoyong Lu et al.   DRUG DISCOVERY TODAY

Anaplastic lymphoma kinase inhibitors as anticancer therapeutics: a patent review

(2014) Eugen F Mesaros et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

Structural basis of valmerins as dual inhibitors of GSK3β/CDK5

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

Harnessing Allostery: A Novel Approach to Drug Discovery

(2014) Shaoyong Lu et al.   MEDICINAL RESEARCH REVIEWS

How does conformational flexibility influence key structural features involved in activation of anaplastic lymphoma kinase?

(2014) Tatyana G. Karabencheva et al.   Molecular BioSystems

Overcoming Drug Resistance in ALK-Rearranged Lung Cancer

(2014) Roman K. Thomas   NEW ENGLAND JOURNAL OF MEDICINE

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

Computational Study of the Structure, the Flexibility, and the Electronic Circular Dichroism of Staurosporine – a Powerful Protein Kinase Inhibitor

(2014) Tatyana G. Karabencheva-Christova et al.   ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES

The ALK Inhibitor Ceritinib Overcomes Crizotinib Resistance in Non-Small Cell Lung Cancer

(2014) L. Friboulet et al.   Cancer Discovery

The Structural Basis of ATP as an Allosteric Modulator

(2014) Shaoyong Lu et al.   PLoS Computational Biology

ALK Rearrangements Are Mutually Exclusive with Mutations in EGFR or KRAS: An Analysis of 1,683 Patients with Non-Small Cell Lung Cancer

(2013) J. F. Gainor et al.   CLINICAL CANCER RESEARCH

Synthesis, Structure–Activity Relationships, and in Vivo Efficacy of the Novel Potent and Selective Anaplastic Lymphoma Kinase (ALK) Inhibitor 5-Chloro-N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2,4-diamine (LDK378) Currently in Phase 1 and Phase 2 Clinical Trials

(2013) Thomas H. Marsilje et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

Utilizing a Dynamical Description of IspH to Aid in the Development of Novel Antimicrobial Drugs

(2013) Patrick G. Blachly et al.   PLoS Computational Biology

Mechanisms of Resistance to Crizotinib in Patients withALKGene Rearranged Non–Small Cell Lung Cancer

(2012) Robert C. Doebele et al.   CLINICAL CANCER RESEARCH

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

Effect of double mutations K214/A–E215/Q of FRATide on GSK3β: insights from molecular dynamics simulation and normal mode analysis

(2011) Shao-Yong Lu et al.   AMINO ACIDS

Dynamically committed, uncommitted, and quenched states encoded in protein kinase A revealed by NMR spectroscopy

(2011) L. R. Masterson et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Crystal structure of the ALK (anaplastic lymphoma kinase) catalytic domain

(2010) Christian C. Lee et al.   BIOCHEMICAL JOURNAL

Cell Signaling by Receptor Tyrosine Kinases

(2010) Mark A. Lemmon et al.   CELL

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

Clinicopathologic Features of Non-Small-Cell Lung Cancer with EML4–ALK Fusion Gene

(2009) Tsuyoshi Takahashi et al.   ANNALS OF SURGICAL ONCOLOGY

Multiscale Generalized Born Modeling of Ligand Binding Energies for Virtual Database Screening

(2009) Hao-Yang Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ligand-induced global transitions in the catalytic domain of protein kinase A

(2009) C. Hyeon et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA