Protein structure refinement using a quantum mechanics-based chemical shielding predictor (Q30401462)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28451325 AND SRC:MED&resulttype=core&format=json

19 March 2020

title

Protein structure refinement using a quantum mechanics-based chemical shielding predictor (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28451325 AND SRC:MED&resulttype=core&format=json

19 March 2020

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2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28451325 AND SRC:MED&resulttype=core&format=json

19 March 2020

Lars Andersen Bratholm

series ordinal

1

1 reference

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19 March 2020

author name string

Lars A Bratholm

series ordinal

1

1 reference

20 October 2017

1 December 2016

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28451325 AND SRC:MED&resulttype=core&format=json

19 March 2020

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19 March 2020

volume

8

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19 March 2020

issue

3

1 reference

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19 March 2020

page(s)

2061-2072

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ProCS15: a DFT-based chemical shift predictor for backbone and Cβ atoms in proteins.

19 March 2020

cites work

1 reference

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Toward the Quantum Chemical Calculation of NMR Chemical Shifts of Proteins. 3. Conformational Sampling and Explicit Solvents Model

20 June 2018

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PPM_One: a static protein structure based chemical shift predictor.

20 June 2018

1 reference

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Bayesian inference of protein structure from chemical shift data.

20 June 2018

1 reference

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Quantum calculation of protein NMR chemical shifts based on the automated fragmentation method

20 June 2018

1 reference

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Variational Optimization of an All-Atom Implicit Solvent Force Field to Match Explicit Solvent Simulation Data

20 June 2018

1 reference

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Protein structure validation and refinement using amide proton chemical shifts derived from quantum mechanics

20 June 2018

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Physics-based method to validate and repair flaws in protein structures

20 June 2018

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PHAISTOS: a framework for Markov chain Monte Carlo simulation and inference of protein structure

20 June 2018

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Chemical shifts in biomolecules

20 June 2018

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Determination of solution structures of proteins up to 40 kDa using CS-Rosetta with sparse NMR data from deuterated samples

20 June 2018

1 reference

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Interpreting protein structural dynamics from NMR chemical shifts

20 June 2018

1 reference

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Chemical shift prediction for protein structure calculation and quality assessment using an optimally parameterized force field

20 June 2018

1 reference

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Structural basis for dimethylarginine recognition by the Tudor domains of human SMN and SPF30 proteins

20 June 2018

1 reference

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SHIFTX2: significantly improved protein chemical shift prediction

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5399634

Sequence-Specific Random Coil Chemical Shifts of Intrinsically Disordered Proteins

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5399634

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

20 June 2018

1 reference

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

20 June 2018

1 reference

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Fast and accurate predictions of protein NMR chemical shifts from interatomic distances.

20 June 2018

1 reference

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Protein NMR chemical shift calculations based on the automated fragmentation QM/MM approach.

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5399634

Structural and kinetic analysis of an MsrA-MsrB fusion protein fromStreptococcus pneumoniae

20 June 2018

1 reference

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The FoldX web server: an online force field

20 June 2018

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Empirical force fields for biological macromolecules: overview and issues.

20 June 2018

1 reference

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High-resolution X-ray and NMR structures of the SMN Tudor domain: conformational variation in the binding site for symmetrically dimethylated arginine residues

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5399634

Automated prediction of 15N, 13Calpha, 13Cbeta and 13C' chemical shifts in proteins using a density functional database

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5399634

Structural evidence for a dominant role of nonpolar interactions in the binding of a transport/chemosensory receptor to its highly polar ligands

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5399634

Probing multiple effects on 15N, 13C alpha, 13C beta, and 13C' chemical shifts in peptides using density functional theory

20 June 2018

1 reference

Inferential structure determination

21 January 2018

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An efficient newton-like method for molecular mechanics energy minimization of large molecules

21 January 2018

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Equation of State Calculations by Fast Computing Machines

21 January 2018

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Subtle Monte Carlo Updates in Dense Molecular Systems

21 January 2018

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1H, 13C and 15N resonance assignments for methionine sulfoxide reductase B from Bacillus subtilis

21 January 2018

1 reference

Sensitivity of ab Initio vs Empirical Methods in Computing Structural Effects on NMR Chemical Shifts for the Example of Peptides

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/28451325

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Secondary and tertiary structural effects on protein NMR chemical shifts: an ab initio approach

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/28451325

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/28451325

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1039/C6SC04344E

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28451325 AND SRC:MED&resulttype=core&format=json

19 March 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28451325 AND SRC:MED&resulttype=core&format=json

19 March 2020

PubMed publication ID

28451325

1 reference