Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction

Structure-based prediction of methyl chemical shifts in proteins

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

SHIFTX2: significantly improved protein chemical shift prediction

(2011) Beomsoo Han et al.   JOURNAL OF BIOMOLECULAR NMR

Prediction of protein 13Cα NMR chemical shifts using a combination scheme of statistical modeling and quantum-mechanical analysis

(2011) Xiuhong Liu et al.   JOURNAL OF MOLECULAR STRUCTURE

Mapping of protein structural ensembles by chemical shifts

(2010) Kumaran Baskaran et al.   JOURNAL OF BIOMOLECULAR NMR

SPARTA+: a modest improvement in empirical NMR chemical shift prediction by means of an artificial neural network

(2010) Yang Shen et al.   JOURNAL OF BIOMOLECULAR NMR

Enhanced Conformational Space Sampling Improves the Prediction of Chemical Shifts in Proteins

(2010) Phineus R. L. Markwick et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2010) Paul Robustelli et al.   STRUCTURE

CoNSEnsX: an ensemble view of protein structures and NMR-derived experimental data

(2010) Annamária F Ángyán et al.   BMC STRUCTURAL BIOLOGY

Empirical correlation between protein backbone 15N and 13C secondary chemical shifts and its application to nitrogen chemical shift re-referencing

(2009) Liya Wang et al.   JOURNAL OF BIOMOLECULAR NMR

4D prediction of protein 1H chemical shifts

(2009) Juuso Lehtivarjo et al.   JOURNAL OF BIOMOLECULAR NMR

Certification of Molecular Dynamics Trajectories with NMR Chemical Shifts

(2009) Da-Wei Li et al.   Journal of Physical Chemistry Letters

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

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

CS23D: a web server for rapid protein structure generation using NMR chemical shifts and sequence data

(2008) D. S. Wishart et al.   NUCLEIC ACIDS RESEARCH

Consistent blind protein structure generation from NMR chemical shift data

(2008) Y. Shen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

MINOES: A new approach to select a representative ensemble of structures in NMR studies of (partially) unfolded states. Application to Δ25-PYP

(2008) Mickaël Krzeminski et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS