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

Journal

Physical chemistry chemical physics : PCCP
ISSN: 1463-9084
Titre abrégé: Phys Chem Chem Phys
Pays: England
ID NLM: 100888160

Informations de publication

Date de publication:
24 Jul 2024
Historique:
medline: 24 7 2024
pubmed: 24 7 2024
entrez: 24 7 2024
Statut: aheadofprint

Résumé

Molecular dynamics with orientational constraints (MDOC) simulations use NMR parameters as tensorial constraints in the stereochemical analysis of small molecules.

Identifiants

DOI: 10.1039/d4cp02401j PMID: 39044477
pubmed: 39044477
doi: 10.1039/d4cp02401j
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Auteurs

Ulrich Sternberg (U)

COSMOS-Software, 07743 Jena, Germany.
Karlsruhe Institute of Technology (KIT), Postfach 3640, D-76021 Karlsruhe, Germany.
ORCID: 0000-0002-9947-1632

Markéta Christou Tichotová (MC)

Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Prague 166 10, Czech Republic. prochazkova@uochb.cas.cz.
Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, Prague 128 43, Czech Republic.

Lucie Tučková (L)

Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Prague 166 10, Czech Republic. prochazkova@uochb.cas.cz.
ORCID: 0000-0001-9926-8813

Aneta Ešnerová (A)

Department of Organic Chemistry, Faculty of Science, Charles University, Prague 128 43, Czech Republic.

Jan Hanus (J)

Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Prague 166 10, Czech Republic. prochazkova@uochb.cas.cz.

Ondřej Baszczyňski (O)

Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Prague 166 10, Czech Republic. prochazkova@uochb.cas.cz.
Department of Organic Chemistry, Faculty of Science, Charles University, Prague 128 43, Czech Republic.
ORCID: 0000-0003-0195-9953

Eliška Procházková (E)

Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Prague 166 10, Czech Republic. prochazkova@uochb.cas.cz.
ORCID: 0000-0002-4768-3422

Classifications MeSH