Molecular dynamics simulation reveals structural and thermodynamic features of kinase activation by cancer mutations within the epidermal growth factor receptor

Clinically driven design of multi-scale cancer models: the ContraCancrum project paradigm

(2011) K. Marias et al.   Interface Focus

Protein Kinase−Inhibitor Database: Structural Variability of and Inhibitor Interactions with the Protein Kinase P-Loop

(2010) Ronak Y. Patel et al.   JOURNAL OF PROTEOME RESEARCH

Ras Conformational Switching: Simulating Nucleotide-Dependent Conformational Transitions with Accelerated Molecular Dynamics

(2009) Barry J. Grant et al.   PLoS Computational Biology

Hierarchical Modeling of Activation Mechanisms in the ABL and EGFR Kinase Domains: Thermodynamic and Mechanistic Catalysts of Kinase Activation by Cancer Mutations

(2009) Anshuman Dixit et al.   PLoS Computational Biology

Anton, a special-purpose machine for molecular dynamics simulation

(2008) David E. Shaw et al.   COMMUNICATIONS OF THE ACM

Solution Conformations and Dynamics of ABL Kinase-Inhibitor Complexes Determined by NMR Substantiate the Different Binding Modes of Imatinib/Nilotinib and Dasatinib

(2008) Navratna Vajpai et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Automated Molecular Simulation Based Binding Affinity Calculator for Ligand-Bound HIV-1 Proteases

(2008) S. Kashif Sadiq et al.   Journal of Chemical Information and Modeling

Structure and Clinical Relevance of the Epidermal Growth Factor Receptor in Human Cancer

(2008) Amit Kumar et al.   JOURNAL OF CLINICAL ONCOLOGY

A conserved protonation-dependent switch controls drug binding in the Abl kinase

(2008) Y. Shan et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

Conformational dynamics of the EGFR kinase domain reveals structural features involved in activation

(2008) Athanasios Papakyriakou et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Dynamic equilibrium between multiple active and inactive conformations explains regulation and oncogenic mutations in ErbB receptors

(2007) Meytal Landau et al.   BIOCHIMICA ET BIOPHYSICA ACTA-REVIEWS ON CANCER