(Q36094490)

12 August 2017

Assessing the accuracy of protein structures by quantum mechanical computations of 13C(alpha) chemical shifts (English)

1 reference

12 August 2017

computational biology

1 reference

2

Harold A Scheraga

1 reference

12 August 2017

Jorge A Vila

1

1 reference

PMC publication ID

3396562

12 August 2017

language of work or name

English

0 references

publication date

1 October 2009

1 reference

Accounts of Chemical Research

12 August 2017

1 reference

12 August 2017

42

1 reference

12 August 2017

10

1 reference

12 August 2017

1545-1553

1 reference

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

12 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

On vital aid: the why, what and how of validation

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Solution NMR structure determination of proteins revisited

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Quantum chemical 13C(alpha) chemical shift calculations for protein NMR structure determination, refinement, and validation

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Performance of density functional models to reproduce observed (13)C(alpha) chemical shifts of proteins in solution

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Solution NMR structure of the SOS response protein YnzC from Bacillus subtilis

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Use of 13C(alpha) chemical shifts for accurate determination of beta-sheet structures in solution

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Factors affecting the use of 13C(alpha) chemical shifts to determine, refine, and validate protein structures

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Use of 13Calpha chemical shifts in protein structure determination

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

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

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Evaluating protein structures determined by structural genomics consortia

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Traditional biomolecular structure determination by NMR spectroscopy allows for major errors

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

BioMagResBank databases DOCR and FRED containing converted and filtered sets of experimental NMR restraints and coordinates from over 500 protein PDB structures

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Protein NMR recall, precision, and F-measure scores (RPF scores): structure quality assessment measures based on information retrieval statistics

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Unfolded proteins and protein folding studied by NMR.

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Weak alignment offers new NMR opportunities to study protein structure and dynamics.

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Chemical shifts in amino acids, peptides, and proteins: from quantum chemistry to drug design

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Probability-based protein secondary structure identification using combined NMR chemical-shift data

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

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

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Validation of protein crystal structures

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

2 October 2017

The Protein Data Bank

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Protein backbone angle restraints from searching a database for chemical shift and sequence homology

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

C alpha and C beta carbon-13 chemical shifts in proteins from an empirical database

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Crystal structure of the unique RNA-binding domain of the influenza virus NS1 protein

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Structure of ubiquitin refined at 1.8 A resolution

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

WHAT IF: a molecular modeling and drug design program

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

RDC-assisted modeling of symmetric protein homo-oligomers

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Predicting 13Calpha chemical shifts for validation of protein structures.

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Estimating the accuracy of protein structures using residual dipolar couplings

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

NMR studies of structure and function of biological macromolecules (Nobel Lecture).

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Carbon-13 NMR shielding in the twenty common amino acids: comparisons with experimental results in proteins

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3396562

Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants

23 September 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/19572703

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Effects of side-chain orientation on the 13C chemical shifts of antiparallel beta-sheet model peptides

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/19572703

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Assessing precision and accuracy of protein structures derived from NMR data

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/19572703

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1021/AR900068S

1 reference

12 August 2017

1 reference

PMC publication ID

3396562

12 August 2017

PubMed publication ID

19572703

1 reference

PMC publication ID

3396562