Molecular dynamics simulations with replica-averaged structural restraints generate structural ensembles according to the maximum entropy principle

Multi-Timescale Conformational Dynamics of the SH3 Domain of CD2-Associated Protein using NMR Spectroscopy and Accelerated Molecular Dynamics

(2012) Loïc Salmon et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Atomistic molecular simulations of protein folding

(2012) Robert B Best   CURRENT OPINION IN STRUCTURAL BIOLOGY

Probing the Structure and Dynamics of Proteins by Combining Molecular Dynamics Simulations and Experimental NMR Data

(2012) Jane R. Allison et al.   Journal of Chemical Theory and Computation

On the Use of Experimental Observations to Bias Simulated Ensembles

(2012) Jed W. Pitera et al.   Journal of Chemical Theory and Computation

Statistical mechanics for natural flocks of birds

(2012) W. Bialek et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

How Robust Are Protein Folding Simulations with Respect to Force Field Parameterization?

(2011) Stefano Piana et al.   BIOPHYSICAL JOURNAL

Computational approaches to the interpretation of NMR data for studying protein dynamics

(2011) Phineus R.L. Markwick et al.   CHEMICAL PHYSICS

Protein Dynamics: Moore's Law in Molecular Biology

(2011) Michele Vendruscolo et al.   CURRENT BIOLOGY

Determination of Conformational Equilibria in Proteins Using Residual Dipolar Couplings

(2011) Alfonso De Simone et al.   Journal of Chemical Theory and Computation

Understanding the structural ensembles of a highly extended disordered protein

(2011) Gary W. Daughdrill et al.   Molecular BioSystems

NMR reveals novel mechanisms of protein activity regulation

(2011) Charalampos G. Kalodimos   PROTEIN SCIENCE

Atomic-Level Characterization of the Structural Dynamics of Proteins

(2010) D. E. Shaw et al.   SCIENCE

Toward an Accurate Determination of Free Energy Landscapes in Solution States of Proteins

(2009) Alfonso De Simone et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The role of dynamic conformational ensembles in biomolecular recognition

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

Conformational distributions of unfolded polypeptides from novel NMR techniques

(2008) Sebastian Meier et al.   JOURNAL OF CHEMICAL PHYSICS