dc.contributor.author |
Schmid, Nathan |
|
dc.contributor.author |
Allison, Jane R |
|
dc.contributor.author |
Dolenc, Jožica |
|
dc.contributor.author |
Eichenberger, Andreas P |
|
dc.contributor.author |
Kunz, Anna-Pitschna E |
|
dc.contributor.author |
van Gunsteren, Wilfred F |
|
dc.coverage.spatial |
Netherlands |
|
dc.date.accessioned |
2022-05-10T03:38:22Z |
|
dc.date.available |
2022-05-10T03:38:22Z |
|
dc.date.issued |
2011-11 |
|
dc.identifier.citation |
(2011). Journal of Biomolecular NMR, 51(3), 265-281. |
|
dc.identifier.issn |
0925-2738 |
|
dc.identifier.uri |
https://hdl.handle.net/2292/59134 |
|
dc.description.abstract |
For the understanding of cellular processes the molecular structure of biomolecules has to be accurately determined. Initial models can be significantly improved by structure refinement techniques. Here, we present the refinement methods and analysis techniques implemented in the GROMOS software for biomolecular simulation. The methodology and some implementation details of the computation of NMR NOE data, (3)J-couplings and residual dipolar couplings, X-ray scattering intensities from crystals and solutions and neutron scattering intensities used in GROMOS is described and refinement strategies and concepts are discussed using example applications. The GROMOS software allows structure refinement combining different types of experimental data with different types of restraining functions, while using a variety of methods to enhance conformational searching and sampling and the thermodynamically calibrated GROMOS force field for biomolecular simulation. |
|
dc.format.medium |
Print-Electronic |
|
dc.language |
eng |
|
dc.publisher |
Springer Science and Business Media LLC |
|
dc.relation.ispartofseries |
Journal of biomolecular NMR |
|
dc.rights |
Items in ResearchSpace are protected by copyright, with all rights reserved, unless otherwise indicated. Previously published items are made available in accordance with the copyright policy of the publisher. |
|
dc.rights.uri |
https://researchspace.auckland.ac.nz/docs/uoa-docs/rights.htm |
|
dc.subject |
Proteins |
|
dc.subject |
Nuclear Magnetic Resonance, Biomolecular |
|
dc.subject |
Protein Conformation |
|
dc.subject |
Thermodynamics |
|
dc.subject |
Computer Simulation |
|
dc.subject |
Software |
|
dc.subject |
Bioengineering |
|
dc.subject |
1.1 Normal biological development and functioning |
|
dc.subject |
Generic health relevance |
|
dc.subject |
Science & Technology |
|
dc.subject |
Life Sciences & Biomedicine |
|
dc.subject |
Technology |
|
dc.subject |
Biochemistry & Molecular Biology |
|
dc.subject |
Spectroscopy |
|
dc.subject |
GROMOS |
|
dc.subject |
Structure refinement |
|
dc.subject |
Crystallography |
|
dc.subject |
NMR |
|
dc.subject |
MONTE-CARLO METHOD |
|
dc.subject |
MOLECULAR-DYNAMICS |
|
dc.subject |
FORCE-FIELD |
|
dc.subject |
LOCAL-ELEVATION |
|
dc.subject |
PROTEIN |
|
dc.subject |
CONSTRAINTS |
|
dc.subject |
RELAXATION |
|
dc.subject |
RESTRAINTS |
|
dc.subject |
DEPENDENCE |
|
dc.subject |
MOTION |
|
dc.subject |
Physics and Astronomy |
|
dc.subject |
0299 Other Physical Sciences |
|
dc.subject |
0306 Physical Chemistry (incl. Structural) |
|
dc.subject |
02 Physical Sciences |
|
dc.subject |
03 Chemical Sciences |
|
dc.subject |
06 Biological Sciences |
|
dc.title |
Biomolecular structure refinement using the GROMOS simulation software. |
|
dc.type |
Journal Article |
|
dc.identifier.doi |
10.1007/s10858-011-9534-0 |
|
pubs.issue |
3 |
|
pubs.begin-page |
265 |
|
pubs.volume |
51 |
|
dc.date.updated |
2022-04-28T03:33:02Z |
|
dc.rights.holder |
Copyright: The author |
en |
dc.identifier.pmid |
21858640 (pubmed) |
|
pubs.author-url |
https://www.ncbi.nlm.nih.gov/pubmed/21858640 |
|
pubs.end-page |
281 |
|
pubs.publication-status |
Published |
|
dc.rights.accessrights |
http://purl.org/eprint/accessRights/RestrictedAccess |
en |
pubs.subtype |
Research Support, Non-U.S. Gov't |
|
pubs.subtype |
Journal Article |
|
pubs.elements-id |
739604 |
|
pubs.org-id |
Science |
|
pubs.org-id |
Biological Sciences |
|
dc.identifier.eissn |
1573-5001 |
|
pubs.record-created-at-source-date |
2022-04-28 |
|
pubs.online-publication-date |
2011-08-20 |
|