ALMOST: An all atom molecular simulation toolkit for protein structure determination

Assessment of the Use of NMR Chemical Shifts as Replica-Averaged Structural Restraints in Molecular Dynamics Simulations to Characterize the Dynamics of Proteins

(2013) Carlo Camilloni et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Characterization of the Conformational Equilibrium between the Two Major Substates of RNase A Using NMR Chemical Shifts

(2012) Carlo Camilloni et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure of an Intermediate State in Protein Folding and Aggregation

(2012) P. Neudecker et al.   SCIENCE

Blind Testing of Routine, Fully Automated Determination of Protein Structures from NMR Data

(2012) Antonio Rosato et al.   STRUCTURE

Using Side-Chain Aromatic Proton Chemical Shifts for a Quantitative Analysis of Protein Structures

(2011) Aleksandr B. Sahakyan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Structure-based prediction of methyl chemical shifts in proteins

(2011) Aleksandr B. Sahakyan et al.   JOURNAL OF BIOMOLECULAR NMR

New functionalities in the GROMOS biomolecular simulation software

(2011) Anna-Pitschna E. Kunz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Using Chemical Shifts to Determine Structural Changes in Proteins upon Complex Formation

(2011) Andrea Cavalli et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Using NMR Chemical Shifts as Structural Restraints in Molecular Dynamics Simulations of Proteins

(2010) Paul Robustelli et al.   STRUCTURE

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

(2009) Massimiliano Bonomi et al.   COMPUTER PHYSICS COMMUNICATIONS

Fast and Accurate Predictions of Protein NMR Chemical Shifts from Interatomic Distances

(2009) Kai J. Kohlhoff et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Automated structure determination from NMR spectra

(2008) Peter Güntert   EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS

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

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

Integration of Small-Angle X-Ray Scattering Data into Structural Modeling of Proteins and Their Assemblies

(2008) Friedrich Förster et al.   JOURNAL OF MOLECULAR BIOLOGY

Structure Determination of Protein−Protein Complexes Using NMR Chemical Shifts: Case of an Endonuclease Colicin−Immunity Protein Complex

(2008) Rinaldo W. Montalvao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY