Can quantum-chemical NMR chemical shifts be used as criterion for force-field development

Can quantum-chemical NMR chemical shifts be used as criterion for force-field development

Bibliographic Details
Main Authors:	Exner, Thomas E, Frank, Andrea, Möller, Heiko M, Dračínský, Martin
Format:	Online
Language:	English
Published:	BioMed Central 2014
Online Access:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3980060/

Similar Items

Accurate ab initio prediction of NMR chemical shifts of nucleic acids and nucleic acids/protein complexes
by: Victora, Andrea, et al.
Published: (2014)

NightShift: NMR shift inference by general hybrid model training - a framework for NMR chemical shift prediction
by: Dehof, Anna Katharina, et al.
Published: (2013)

Automated and assisted RNA resonance assignment using NMR chemical shift statistics
by: Aeschbacher, Thomas, et al.
Published: (2013)

Stereochemistry of Complex Marine Natural Products by Quantum Mechanical Calculations of NMR Chemical Shifts: Solvent and Conformational Effects on Okadaic Acid
by: Domínguez, Humberto J., et al.
Published: (2014)

Database proton NMR chemical shifts for RNA signal assignment and validation
by: Barton, Shawn, et al.
Published: (2012)

NMR Chemical Shift Ranges of Urine Metabolites in Various Organic Solvents
by: Görling, Benjamin, et al.
Published: (2016)

Detection of methylation, acetylation and glycosylation of protein residues by monitoring 13C chemical-shift changes: A quantum-chemical study
by: Garay, Pablo G., et al.
Published: (2016)

Refinement of the Cornell et al. Nucleic Acids Force Field Based on Reference Quantum Chemical Calculations of Glycosidic Torsion Profiles
by: Zgarbová, Marie, et al.
Published: (2011)

Determination of the Structures of Symmetric Protein Oligomers from NMR Chemical Shifts and Residual Dipolar Couplings
by: Sgourakis, Nikolaos G., et al.
Published: (2011)

Measurements of Proton Chemical Shift Anisotropy
by: GE Yu-wei, et al.
Published: (2018-06-01)

NMR chemical shift and relaxation measurements provide evidence for the coupled folding and binding of the p53 transactivation domain
by: Vise, Pamela D., et al.
Published: (2005)

Proposal for Sets of 77Se NMR Chemical Shifts in Planar and Perpendicular Orientations of Aryl Group and the Applications
by: Hayashi, Satoko, et al.
Published: (2006)

From chemical shift data through prediction to assignment and NMR LIMS - multiple functionalities of nmrshiftdb2
by: Kuhn, Stefan, et al.
Published: (2012)

Intrinsic 31P NMR Chemical Shifts and the Basicities of Phosphate Groups in a Short-Chain Imino Polyphosphate
by: Maki, Hideshi, et al.
Published: (2013)

NMRDSP: An Accurate Prediction of Protein Shape Strings from NMR Chemical Shifts and Sequence Data
by: Mao, Wusong, et al.
Published: (2013)

Structure determination of noncanonical RNA motifs guided by 1H NMR chemical shifts
by: Sripakdeevong, Parin, et al.
Published: (2014)

NMR chemical shift pattern changed by ammonium sulfate precipitation in cyanobacterial phytochrome Cph1
by: Song, Chen, et al.
Published: (2015)

Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions
by: Hartman, Joshua D., et al.
Published: (2016)

Modelling the acid/base 1H NMR chemical shift limits of metabolites in human urine
by: Tredwell, Gregory D., et al.
Published: (2016)

CSI 3.0: a web server for identifying secondary and super-secondary structure in proteins using NMR chemical shifts
by: Hafsa, Noor E., et al.
Published: (2015)

A Tool Set to Map Allosteric Networks through the NMR Chemical Shift Covariance Analysis
by: Boulton, Stephen, et al.
Published: (2014)

Guiding protein-ligand docking with different experimental NMR-data
by: ten Brink, Tim, et al.
Published: (2012)

Quantum dynamics and tunnelling of methyl rotors studied by field-cycling NMR
by: Sun, Cheng
Published: (2009)

Constant chemical potential approach for quantum chemical calculations in electrocatalysis
by: Schneider, Wolfgang B, et al.
Published: (2014)

Protein Structure Validation and Refinement Using Amide Proton Chemical Shifts Derived from Quantum Mechanics
by: Christensen, Anders S., et al.
Published: (2013)

A Simple and Fast Approach for Predicting 1H and 13C Chemical Shifts: Toward Chemical Shift-Guided Simulations of RNA
by: Frank, Aaron T., et al.
Published: (2014)

Chemical energetics of force development, force maintenance, and relaxation in mammalian smooth muscle
Published: (1980)

Chemical shift guided homology modeling of larger proteins
by: Shen, Yang, et al.
Published: (2015)

Full-Quantum chemical calculation of the absorption maximum of bacteriorhodopsin: a comprehensive analysis of the amino acid residues contributing to the opsin shift
by: Hayashi, Tomohiko, et al.
Published: (2012)

Quantum chemical calculations of X-ray emission spectroscopy
by: Wadey, J.D., et al.
Published: (2014)

Quantum chemical calculations of the excited states of porphyrins
by: Suess, C.J.
Published: (2018)

Semiconductor Quantum Dots in Chemical Sensors and Biosensors
by: Frasco, Manuela F., et al.
Published: (2009)

Quantum chemical assessment of benzimidazole derivatives as corrosion inhibitors
by: Obayes, Hasan R, et al.
Published: (2014)

Plakilactones G and H from a marine sponge. Stereochemical determination of highly flexible systems by quantitative NMR-derived interproton distances combined with quantum mechanical calculations of 13C chemical shifts
by: Di Micco, Simone, et al.
Published: (2013)

Nanoscale chemical imaging by photoinduced force microscopy
by: Nowak, Derek, et al.
Published: (2016)

Ab initio NMR studies of chemical constituents of piper sarmentosum
by: Ibrahim Ali , Noorbatcha
Published: (2002)

Ultrafast multidimensional Laplace NMR for a rapid and sensitive chemical analysis
by: Ahola, Susanna, et al.
Published: (2015)

Chemical Composition and Seasonality of Aromatic Mediterranean Plant Species by NMR-Based Metabolomics
by: Scognamiglio, Monica, et al.
Published: (2015)

Thalassiosira spp. community composition shifts in response to chemical and physical forcing in the northeast Pacific Ocean
by: Chappell, P. Dreux, et al.
Published: (2013)

Structural and quantum chemical analysis of exciton coupling in homo- and heteroaggregate stacks of merocyanines
by: Bialas, David, et al.
Published: (2016)