Population Shuffling of Protein Conformations

Structure-guided simulations illuminate the mechanism of ATP transport through VDAC1

(2014) Om P Choudhary et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Activation pathway of Src kinase reveals intermediate states as targets for drug design

(2014) Diwakar Shukla et al.   Nature Communications

NMR Relaxation in Proteins with Fast Internal Motions and Slow Conformational Exchange: Model-Free Framework and Markov State Simulations

(2013) Junchao Xia et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Cloud-based simulations on Google Exacycle reveal ligand modulation of GPCR activation pathways

(2013) Kai J. Kohlhoff et al.   Nature Chemistry

Conformational Motions Regulate Phosphoryl Transfer in Related Protein Tyrosine Phosphatases

(2013) S. K. Whittier et al.   SCIENCE

PPM: a side-chain and backbone chemical shift predictor for the assessment of protein conformational ensembles

(2012) Da-Wei Li et al.   JOURNAL OF BIOMOLECULAR NMR

Exceeding the limit of dynamics studies on biomolecules using high spin-lock field strengths with a cryogenically cooled probehead

(2012) David Ban et al.   JOURNAL OF MAGNETIC RESONANCE

Quantifying Millisecond Exchange Dynamics in Proteins by CPMG Relaxation Dispersion NMR Using Side-Chain 1H Probes

(2012) Alexandar L. Hansen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Protein activity regulation by conformational entropy

(2012) Shiou-Ru Tzeng et al.   NATURE

Spatial elucidation of motion in proteins by ensemble-based structure calculation using exact NOEs

(2012) Beat Vögeli et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Ubiquitin Dynamics in Complexes Reveal Molecular Recognition Mechanisms Beyond Induced Fit and Conformational Selection

(2012) Jan H. Peters et al.   PLoS Computational Biology

Toward a Predictive Understanding of Slow Methyl Group Dynamics in Proteins

(2011) Dong Long et al.   BIOPHYSICAL JOURNAL

A Smoothed Backbone-Dependent Rotamer Library for Proteins Derived from Adaptive Kernel Density Estimates and Regressions

(2011) Maxim V. Shapovalov et al.   STRUCTURE

Protein folded states are kinetic hubs

(2010) G. R. Bowman et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Accessing ns–μs side chain dynamics in ubiquitin with methyl RDCs

(2009) Christophe Farès et al.   JOURNAL OF BIOMOLECULAR NMR

Hidden alternative structures of proline isomerase essential for catalysis

(2009) James S. Fraser et al.   NATURE

Enzyme millisecond conformational dynamics do not catalyze the chemical step

(2009) A. V. Pisliakov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

(2008) O. F. Lange et al.   SCIENCE