Conformational Selection versus Induced Fit in Kinases: The Case of PI3K-γ

The hidden energetics of ligand binding and activation in a glutamate receptor

(2011) Albert Y Lau et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

From Induced Fit to Conformational Selection: A Continuum of Binding Mechanism Controlled by the Timescale of Conformational Transitions

(2010) Huan-Xiang Zhou   BIOPHYSICAL JOURNAL

Comparing the Efficiency of Biased and Unbiased Molecular Dynamics in Reconstructing the Free Energy Landscape of Met-Enkephalin

(2010) Ludovico Sutto et al.   Journal of Chemical Theory and Computation

Slow Conformational Motions That Favor Sub-picosecond Motions Important for Catalysis

(2010) J. R. Exequiel T. Pineda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The p110δ structure: mechanisms for selectivity and potency of new PI(3)K inhibitors

(2010) Alex Berndt et al.   Nature Chemical Biology

Atomic-Level Characterization of the Structural Dynamics of Proteins

(2010) D. E. Shaw et al.   SCIENCE

Form and flexibility in phosphoinositide 3-kinases

(2009) Roger Williams et al.   BIOCHEMICAL SOCIETY TRANSACTIONS

Improving Molecular Mechanics Force Fields By Comparison Of Microsecond Simulations With Nmr Experiments

(2009) Stefano Piana-Agostinetti et al.   BIOPHYSICAL JOURNAL

ATP-Competitive Inhibitors of the Mammalian Target of Rapamycin: Design and Synthesis of Highly Potent and Selective Pyrazolopyrimidines

(2009) Arie Zask et al.   JOURNAL OF MEDICINAL CHEMISTRY

The role of dynamic conformational ensembles in biomolecular recognition

(2009) David D Boehr et al.   Nature Chemical Biology

Conformational selection or induced fit: A flux description of reaction mechanism

(2009) G. G. Hammes et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Are Current Molecular Dynamics Force Fields too Helical?

(2008) Robert B. Best et al.   BIOPHYSICAL JOURNAL

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

The Identification of 2-(1H-Indazol-4-yl)-6-(4-methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine (GDC-0941) as a Potent, Selective, Orally Bioavailable Inhibitor of Class I PI3 Kinase for the Treatment of Cancer†

(2008) Adrian J. Folkes et al.   JOURNAL OF MEDICINAL CHEMISTRY

Protein Conformational Transitions: The Closure Mechanism of a Kinase Explored by Atomistic Simulations

(2008) Anna Berteotti et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Recognition Dynamics Up to Microseconds Revealed from an RDC-Derived Ubiquitin Ensemble in Solution

(2008) O. F. Lange et al.   SCIENCE