L718Q mutant EGFR escapes covalent inhibition by stabilizing a non-reactive conformation of the lung cancer drug osimertinib

Osimertinib As First-Line Treatment of EGFR Mutation–Positive Advanced Non–Small-Cell Lung Cancer

(2018) Suresh S. Ramalingam et al.   JOURNAL OF CLINICAL ONCOLOGY

Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules

(2017) Maja Gruden et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular Dynamics Analysis of Binding of Kinase Inhibitors to WT EGFR and the T790M Mutant

(2016) Jiyong Park et al.   Journal of Chemical Theory and Computation

Role of Molecular Dynamics and Related Methods in Drug Discovery

(2016) Marco De Vivo et al.   JOURNAL OF MEDICINAL CHEMISTRY

L718Q Mutation as New Mechanism of Acquired Resistance to AZD9291 in EGFR -Mutated NSCLC

(2016) Melissa Bersanelli et al.   Journal of Thoracic Oncology

EGFR Mutations and Resistance to Irreversible Pyrimidine-Based EGFR Inhibitors

(2015) D. Ercan et al.   CLINICAL CANCER RESEARCH

Quantum Mechanics/Molecular Mechanics Modeling of Covalent Addition between EGFR–Cysteine 797 and N-(4-Anilinoquinazolin-6-yl) Acrylamide

(2015) Luigi Capoferri et al.   Journal of Chemical Information and Modeling

Binding mode of the breakthrough inhibitor AZD9291 to epidermal growth factor receptor revealed

(2015) Yuliana Yosaatmadja et al.   JOURNAL OF STRUCTURAL BIOLOGY

Acquired EGFR C797S mutation mediates resistance to AZD9291 in non–small cell lung cancer harboring EGFR T790M

(2015) Kenneth S Thress et al.   NATURE MEDICINE

Hope and Disappointment: Covalent Inhibitors to Overcome Drug Resistance in Non-Small Cell Lung Cancer

(2015) Julian Engel et al.   ACS Medicinal Chemistry Letters

Discovery of a Potent and Selective EGFR Inhibitor (AZD9291) of Both Sensitizing and T790M Resistance Mutations That Spares the Wild Type Form of the Receptor

(2014) M. Raymond V. Finlay et al.   JOURNAL OF MEDICINAL CHEMISTRY

Chemical and Computational Methods for the Characterization of Covalent Reactive Groups for the Prospective Design of Irreversible Inhibitors

(2014) Mark E. Flanagan et al.   JOURNAL OF MEDICINAL CHEMISTRY

Predicting the Reactivity of Nitrile-Carrying Compounds with Cysteine: A Combined Computational and Experimental Study

(2014) Anna Berteotti et al.   ACS Medicinal Chemistry Letters

AZD9291, an Irreversible EGFR TKI, Overcomes T790M-Mediated Resistance to EGFR Inhibitors in Lung Cancer

(2014) D. A. E. Cross et al.   Cancer Discovery

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

(2013) Daniel R. Roe et al.   Journal of Chemical Theory and Computation

LUX-Lung 4: A Phase II Trial of Afatinib in Patients With Advanced Non–Small-Cell Lung Cancer Who Progressed During Prior Treatment With Erlotinib, Gefitinib, or Both

(2013) Nobuyuki Katakami et al.   JOURNAL OF CLINICAL ONCOLOGY

Effects of oncogenic mutations on the conformational free-energy landscape of EGFR kinase

(2013) L. Sutto et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Covalent EGFR inhibitor analysis reveals importance of reversible interactions to potency and mechanisms of drug resistance

(2013) P. A. Schwartz et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Computational Assay of H7N9 Influenza Neuraminidase Reveals R292K Mutation Reduces Drug Binding Affinity

(2013) Christopher J. Woods et al.   Scientific Reports

Clinical perspectives for irreversible tyrosine kinase inhibitors in cancer

(2012) Caterina Carmi et al.   BIOCHEMICAL PHARMACOLOGY

Redox Regulation of Epidermal Growth Factor Receptor Signaling through Cysteine Oxidation

(2012) Thu H. Truong et al.   BIOCHEMISTRY

Accounting for Receptor Flexibility and Enhanced Sampling Methods in Computer-Aided Drug Design

(2012) William Sinko et al.   Chemical Biology & Drug Design

Influence of peptide dipoles and hydrogen bonds on reactive cysteine pKavalues in fission yeast DJ-1

(2012) Peter Madzelan et al.   FEBS Journal

H++ 3.0: automating pK prediction and the preparation of biomolecular structures for atomistic molecular modeling and simulations

(2012) R. Anandakrishnan et al.   NUCLEIC ACIDS RESEARCH

A Catalytic Mechanism for Cysteine N-Terminal Nucleophile Hydrolases, as Revealed by Free Energy Simulations

(2012) Alessio Lodola et al.   PLoS One

Afatinib (BIBW 2992) development in non-small-cell lung cancer

(2011) Vera Hirsh   Future Oncology

A water-swap reaction coordinate for the calculation of absolute protein–ligand binding free energies

(2011) Christopher J. Woods et al.   JOURNAL OF CHEMICAL PHYSICS

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions

(2011) Mats H. M. Olsson et al.   Journal of Chemical Theory and Computation

Epidermal Growth Factor Receptor Irreversible Inhibitors: Chemical Exploration of the Cysteine-Trap Portion

(2011) C. Carmi et al.   MINI-REVIEWS IN MEDICINAL CHEMISTRY

Computational enzymology

(2010) Richard Lonsdale et al.   CHEMICAL COMMUNICATIONS

Mechanistic Study of the Reaction of Thiol-Containing Enzymes with α,β-Unsaturated Carbonyl Substrates by Computation and Chemoassays

(2010) Alexander Paasche et al.   ChemMedChem

Quantum Mechanical/Molecular Mechanical and Density Functional Theory Studies of a Prototypical Zinc Peptidase (Carboxypeptidase A) Suggest a General Acid−General Base Mechanism

(2009) Dingguo Xu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structural insights into how irreversible inhibitors can overcome drug resistance in EGFR

(2008) Anja Michalczyk et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Mechanisms of Acquired Resistance to Epidermal Growth Factor Receptor Tyrosine Kinase Inhibitors in Non-Small Cell Lung Cancer

(2008) J. A. Engelman et al.   CLINICAL CANCER RESEARCH

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