Quantum-mechanics-derived 13Calpha chemical shift server (CheShift) for protein structure validation - Wikidata - awgldk - TriplyDB

Quantum-mechanics-derived 13Calpha chemical shift server (CheShift) for protein structure validation

Quantum-mechanics-derived 13Calpha chemical shift server (CheShift) for protein structure validation

http://www.wikidata.org/entity/Q24653698

about

SHIFTX2: significantly improved protein chemical shift prediction SPARTA+: a modest improvement in empirical NMR chemical shift prediction by means of an artificial neural network My 65 years in protein chemistry Protein structure validation and refinement using amide proton chemical shifts derived from quantum mechanics Detection of methylation, acetylation and glycosylation of protein residues by monitoring (13)C chemical-shift changes: A quantum-chemical study Physics-based method to validate and repair flaws in protein structures ProCS15: a DFT-based chemical shift predictor for backbone and Cβ atoms in proteins.Advances in protein NMR provided by the NIGMS Protein Structure Initiative: impact on drug discovery.Assessing the fractions of tautomeric forms of the imidazole ring of histidine in proteins as a function of pH.Protein structure refinement using a quantum mechanics-based chemical shielding predictor Chemical shift prediction for protein structure calculation and quality assessment using an optimally parameterized force field.CheShift-2: graphic validation of protein structures.PACSY, a relational database management system for protein structure and chemical shift analysis PPM: a side-chain and backbone chemical shift predictor for the assessment of protein conformational ensembles.Toward Closing the Gap: Quantum Mechanical Calculations and Experimentally Measured Chemical Shifts of a Microcrystalline Lectin.Analysis of 13Calpha and 13Cbeta chemical shifts of cysteine and cystine residues in proteins: a quantum chemical approach.The impact of hydrogen bonding on amide 1H chemical shift anisotropy studied by cross-correlated relaxation and liquid crystal NMR spectroscopy.The flexible C-terminal arm of the Lassa arenavirus Z-protein mediates interactions with multiple binding partners.Sequential nearest-neighbor effects on computed 13Calpha chemical shifts.Vivaldi: visualization and validation of biomacromolecular NMR structures from the PDB.FragBuilder: an efficient Python library to setup quantum chemistry calculations on peptides models.Factors affecting the computation of the 13C shielding in disaccharides.Improved chemical shift prediction by Rosetta conformational sampling.HASH: a program to accurately predict protein Hα shifts from neighboring backbone shifts Protein backbone and sidechain torsion angles predicted from NMR chemical shifts using artificial neural networks Are accurate computations of the 13C' shielding feasible at the DFT level of theory?An overview of tools for the validation of protein NMR structures.Molecular Dynamics Simulation of Tau Peptides for the Investigation of Conformational Changes Induced by Specific Phosphorylation Patterns.Accurate ab initio prediction of NMR chemical shifts of nucleic acids and nucleic acids/protein complexes.Quantum chemical calculations of amide-15N chemical shift anisotropy tensors for a membrane-bound cytochrome-b5.Error assessment in molecular dynamics trajectories using computed NMR chemical shifts.A geometrical parametrization of C1'-C5' RNA ribose chemical shifts calculated by density functional theory.Evaluating amber force fields using computed NMR chemical shifts.Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes.Chemical shifts in molecular solids by machine learning

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Quantum-mechanics-derived 13Calpha chemical shift server (CheShift) for protein structure validation

http://www.wikidata.org/entity/Q24653698

description

2009 nî lūn-bûn

@nan

2009 թուականի Հոկտեմբերին հրատարակուած գիտական յօդուած

@hyw

2009 թվականի հոտեմբերին հրատարակված գիտական հոդված

@hy

2009年の論文

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2009年論文

@yue

2009年論文

@zh-hant

2009年論文

@zh-hk

2009年論文

@zh-mo

2009年論文

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2009年论文

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name

Quantum-mechanics-derived 13Ca ...... r protein structure validation

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Quantum-mechanics-derived 13Ca ...... r protein structure validation

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Quantum-mechanics-derived 13Ca ...... r protein structure validation

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type

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Quantum-mechanics-derived 13Ca ...... r protein structure validation

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Quantum-mechanics-derived 13Ca ...... r protein structure validation

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Quantum-mechanics-derived 13Ca ...... r protein structure validation

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Quantum-mechanics-derived 13Ca ...... r protein structure validation

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Quantum-mechanics-derived 13Ca ...... r protein structure validation

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Quantum-mechanics-derived 13Ca ...... r protein structure validation

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Proceedings of the National Academy of Sciences of the United States of America

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Quantum-mechanics-derived 13Ca ...... r protein structure validation

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Jorge A Vila

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Yelena A Arnautova

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P2860

The Protein Data Bank

Synthetic, structural and biological studies of the ubiquitin system: the total chemical synthesis of ubiquitin

Crystallographic refinement of interleukin 1 beta at 2.0 A resolution

What can we learn by computing 13Calpha chemical shifts for X-ray protein models?

Consistent blind protein structure generation from NMR chemical shift data

MolProbity: all-atom contacts and structure validation for proteins and nucleic acids

PROCHECK: a program to check the stereochemical quality of protein structures

A refined solution structure of hen lysozyme determined using residual dipolar coupling data

Improving NMR protein structure quality by Rosetta refinement: A molecular replacement study

Crystal structure of a barnase-d(GpC) complex at 1.9 A resolution

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