相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Homology modeling, molecular dynamic simulation, and docking based binding site analysis of human dopamine (D4) receptor
Minasadat Khoddami et al.
JOURNAL OF MOLECULAR MODELING (2015)
Homology modeling and molecular dynamics simulation of N-myristoyltransferase from Plasmodium falciparum: an insight into novel antimalarial drug design
Paulomi Paul et al.
JOURNAL OF MOLECULAR MODELING (2015)
Importance of protein flexibility in ranking inhibitor affinities: modeling the binding mechanisms of piperidine carboxamides as Type I1/2 ALK inhibitors
Xiaotian Kong et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Clinical challenges in targeting anaplastic lymphoma kinase in advanced non-small cell lung cancer
Namrata Vijayvergia et al.
CANCER CHEMOTHERAPY AND PHARMACOLOGY (2014)
Unraveling the Role of Arg4 and Arg6 in the Auto-Inhibition Mechanism of GSK3β From Molecular Dynamics Simulation
Linkai Mou et al.
CHEMICAL BIOLOGY & DRUG DESIGN (2014)
Recent computational advances in the identification of allosteric sites in proteins
Shaoyong Lu et al.
DRUG DISCOVERY TODAY (2014)
Anaplastic lymphoma kinase inhibitors as anticancer therapeutics: a patent review
Eugen F. Mesaros et al.
EXPERT OPINION ON THERAPEUTIC PATENTS (2014)
Structural basis of valmerins as dual inhibitors of GSK3β/CDK5
Xiaolong Li et al.
JOURNAL OF MOLECULAR MODELING (2014)
How does conformational flexibility influence key structural features involved in activation of anaplastic lymphoma kinase?
Tatyana G. Karabencheva et al.
MOLECULAR BIOSYSTEMS (2014)
Harnessing Allostery: A Novel Approach to Drug Discovery
Shaoyong Lu et al.
MEDICINAL RESEARCH REVIEWS (2014)
Overcoming Drug Resistance in ALK- Rearranged Lung Cancer
Roman K. Thomas
NEW ENGLAND JOURNAL OF MEDICINE (2014)
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
Huiyong Sun et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
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
Huiyong Sun et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Computational Study of the Structure, the Flexibility, and the Electronic Circular Dichroism of Staurosporine - a Powerful Protein Kinase Inhibitor
Tatyana G. Karabencheva-Christova et al.
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES (2014)
The ALK Inhibitor Ceritinib Overcomes Crizotinib Resistance in Non-Small Cell Lung Cancer
Luc Friboulet et al.
CANCER DISCOVERY (2014)
The Structural Basis of ATP as an Allosteric Modulator
Shaoyong Lu et al.
PLOS COMPUTATIONAL BIOLOGY (2014)
ALK Rearrangements Are Mutually Exclusive with Mutations in EGFR or KRAS: An Analysis of 1,683 Patients with Non-Small Cell Lung Cancer
Justin F. Gainor et al.
CLINICAL CANCER RESEARCH (2013)
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
Thomas H. Marsilje et al.
JOURNAL OF MEDICINAL CHEMISTRY (2013)
Assessing the Performance of MM/PBSA and MM/GBSA Methods. 3. The Impact of Force Fields and Ligand Charge Models
Lei Xu et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
Utilizing a Dynamical Description of IspH to Aid in the Development of Novel Antimicrobial Drugs
Patrick G. Blachly et al.
PLOS COMPUTATIONAL BIOLOGY (2013)
Effect of double mutations K214/A-E215/Q of FRATide on GSK3β: insights from molecular dynamics simulation and normal mode analysis
Shao-Yong Lu et al.
AMINO ACIDS (2012)
Mechanisms of Resistance to Crizotinib in Patients with ALK Gene Rearranged Non-Small Cell Lung Cancer
Robert C. Doebele et al.
CLINICAL CANCER RESEARCH (2012)
Characterization of Domain-Peptide Interaction Interface: Prediction of SH3 Domain-Mediated Protein-Protein Interaction Network in Yeast by Generic Structure-Based Models
Tingjun Hou et al.
JOURNAL OF PROTEOME RESEARCH (2012)
Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations
Tingjun Hou et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
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
Tingjun Hou et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Dynamically committed, uncommitted, and quenched states encoded in protein kinase A revealed by NMR spectroscopy
Larry R. Masterson et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)
Clinicopathologic Features of Non-Small-Cell Lung Cancer with EML4-ALK Fusion Gene
Tsuyoshi Takahashi et al.
ANNALS OF SURGICAL ONCOLOGY (2010)
Crystal structure of the ALK (anaplastic lymphoma kinase) catalytic domain
Christian C. Lee et al.
BIOCHEMICAL JOURNAL (2010)
Cell Signaling by Receptor Tyrosine Kinases
Mark A. Lemmon et al.
CELL (2010)
Multiscale Generalized Born Modeling of Ligand Binding Energies for Virtual Database Screening
Hao-Yang Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Ligand-induced global transitions in the catalytic domain of protein kinase A
Changbong Hyeon et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2009)
Comparison of multiple amber force fields and development of improved protein backbone parameters
Viktor Hornak et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2006)
The Amber biomolecular simulation programs
DA Case et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
Development and testing of a general amber force field
JM Wang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RaIGDS complexes
H Gohlke et al.
JOURNAL OF MOLECULAR BIOLOGY (2003)
Calculating structures and free energies of complex molecules: Combining molecular mechanics and continuum models
PA Kollman et al.
ACCOUNTS OF CHEMICAL RESEARCH (2000)