Extending molecular dynamics with dipolar NMR tensors as constraints to chiral phosphorus compounds

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F24%3A00588156" target="_blank" >RIV/61388963:_____/24:00588156 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11310/24:10482741
Result on the web
<a href="https://doi.org/10.1039/D4CP02401J" target="_blank" >https://doi.org/10.1039/D4CP02401J</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d4cp02401j" target="_blank" >10.1039/d4cp02401j</a>

Result language
angličtina
Original language name
Extending molecular dynamics with dipolar NMR tensors as constraints to chiral phosphorus compounds
Original language description
Molecular dynamics with orientational constraints (MDOC) simulations use NMR parameters as tensorial constraints in the stereochemical analysis of small molecules. 13C-31P Residual dipolar couplings-aided MDOC simulations of small phosphorus molecules determined the relative configurations of rigid molecules after including 3JH-H-couplings as additional constraints. However, flexible molecules remain a problem.
Czech name
—
Czech description
—

Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GA21-23014S" target="_blank" >GA21-23014S: NMR Toolbox for Probing Stereochemistry in Phosphorus-Containing Bioactive Molecules</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)