Monitoring the refinement of crystal structures with (15)N solid-state NMR shift tensor data

scientific article

Monitoring the refinement of crystal structures with (15)N solid-state NMR shift tensor data is …
instance of (P31):
scholarly articleQ13442814

External links are
P356DOI10.1063/1.4935367
P698PubMed publication ID26590548
P5875ResearchGate publication ID284217751

P2093author name stringKarl T Mueller
James K Harper
Robbie Iuliucci
Harriet Eloranta
Keyton Kalakewich
P2860cites workAll-electron magnetic response with pseudopotentials: NMR chemical shiftsQ27350151
De novo determination of peptide structure with solid-state magic-angle spinning NMR spectroscopy.Q27639440
Structure of a protein determined by solid-state magic-angle-spinning NMR spectroscopyQ27639930
High-resolution molecular structure of a peptide in an amyloid fibril determined by magic angle spinning NMR spectroscopyQ27642920
Straightforward, effective calibration of SPINAL-64 decoupling results in the enhancement of sensitivity and resolution of biomolecular solid-state NMR.Q34731275
NMR crystallography of zeolites: refinement of an NMR-solved crystal structure using ab initio calculations of 29Si chemical shift tensorsQ34773709
Powder NMR crystallography of thymolQ34979576
Intermolecular shielding contributions studied by modeling the (13)C chemical-shift tensors of organic single crystals with plane wavesQ37407023
15N chemical shift referencing in solid state NMR.Q39207290
Comparing quantum-chemical calculation methods for structural investigation of zeolite crystal structures by solid-state NMR spectroscopyQ43440717
Characterization of stereochemistry and molecular conformation using solid-state NMR tensorsQ43754412
Combined solid state NMR and X-ray diffraction investigation of the local structure of the five-coordinate silicon in fluoride-containing as-synthesized STF zeoliteQ44041267
Stereochemical analysis by solid-state NMR: structural predictions in ambuic acidQ44468008
Through-Bond 13C−13C Correlation at the Natural Abundance Level: Refining Dynamic Regions in the Crystal Structure of Vitamin-D3 with Solid-State NMRQ44593488
Crystal structure and hydrogen bonding system in cellulose I(alpha) from synchrotron X-ray and neutron fiber diffractionQ44660309
NMR crystallography of α-poly(L-lactide).Q46187088
An analysis of phase-modulated heteronuclear dipolar decoupling sequences in solid-state nuclear magnetic resonanceQ46611009
Fine refinement of solid-state molecular structures of Leu- and Met-enkephalins by NMR crystallographyQ46922539
A structure refinement strategy for NMR crystallography: an improved crystal structure of silica-ZSM-12 zeolite from 29Si chemical shift tensors.Q51872243
Relaxation of Crystals with the Quasi-Newton MethodQ56542529
13C Chemical Shift Constrained Crystal Structure Refinement of Cellulose Iαand Its Verification by NMR Anisotropy ExperimentsQ57528493
De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR CrystallographyQ57831601
Magnitudes and Orientations of the Principal Elements of the1H Chemical Shift,1H−15N Dipolar Coupling, and15N Chemical Shift Interaction Tensors in15Nε1-Tryptophan and15Nπ-Histidine Side Chains Determined by Three-Dimensional Solid-State NMR SpecQ57976031
P433issue19
P407language of work or nameEnglishQ1860
P921main subjectcrystal structureQ895901
P304page(s)194702
P577publication date2015-11-01
P1433published inJournal of Chemical PhysicsQ900472
P1476titleMonitoring the refinement of crystal structures with (15)N solid-state NMR shift tensor data
P478volume143

Reverse relations

cites work (P2860)
Q47807784DNP-enhanced solid-state NMR spectroscopy of active pharmaceutical ingredients
Q28822176Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions
Q46079623Measuring and Modeling Highly Accurate 15 N Chemical Shift Tensors in a Peptide.
Q48047190Semi-empirical refinements of crystal structures using 17O quadrupolar-coupling tensors
Q39844550Solid-state NMR and DFT predictions of differences in COOH hydrogen bonding in odd and even numbered n-alkyl fatty acids.