Rapid and accurate ranking of binding affinities of epidermal growth factor receptor sequences with selected lung cancer drugs

Accurate Ensemble Molecular Dynamics Binding Free Energy Ranking of Multidrug-Resistant HIV-1 Proteases

(2010) S. Kashif Sadiq et al.   Journal of Chemical Information and Modeling

Assessment of an RNA interference screen-derived mitotic and ceramide pathway metagene as a predictor of response to neoadjuvant paclitaxel for primary triple-negative breast cancer: a retrospective analysis of five clinical trials

(2010) Nicolai Juul et al.   LANCET ONCOLOGY

Quantitative Prediction of Fold Resistance for Inhibitors of EGFR

(2009) Trent E. Balius et al.   BIOCHEMISTRY

Structural and mechanistic underpinnings of the differential drug sensitivity of EGFR mutations in non-small cell lung cancer

(2009) Michael J. Eck et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Computational Modeling of Structurally Conserved Cancer Mutations in the RET and MET Kinases: The Impact on Protein Structure, Dynamics, and Stability

(2009) Anshuman Dixit et al.   BIOPHYSICAL JOURNAL

Functional Analysis of Epidermal Growth Factor Receptor (EGFR) Mutations and Potential Implications for EGFR Targeted Therapy

(2009) R. K. Kancha et al.   CLINICAL CANCER RESEARCH

Virtualizing access to scientific applications with the Application Hosting Environment

(2009) S.J. Zasada et al.   COMPUTER PHYSICS COMMUNICATIONS

Computational Studies of Epidermal Growth Factor Receptor: Docking Reliability, Three-Dimensional Quantitative Structure−Activity Relationship Analysis, and Virtual Screening Studies

(2009) Concettina La Motta et al.   JOURNAL OF MEDICINAL CHEMISTRY

HIV decision support: from molecule to man

(2009) P.M.A. Sloot et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Real science at the petascale

(2009) R. S. Saksena et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

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

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

Rapid and Accurate Prediction of Binding Free Energies for Saquinavir-Bound HIV-1 Proteases

(2008) Ileana Stoica et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Activation of tyrosine kinases by mutation of the gatekeeper threonine

(2008) Mohammad Azam et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Patient-specific simulation as a basis for clinical decision-making

(2008) S. K. Sadiq et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

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