Solubility Advantage of Amorphous Ketoprofen. Thermodynamic and Kinetic Aspects by Molecular Dynamics and Free Energy Approaches.

Crystallization Ketoprofen / chemistry Kinetics Molecular Dynamics Simulation Thermodynamics Water / chemistry

Journal

Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704

Informations de publication

Date de publication:
14 Jul 2020
Historique:
pubmed: 29 5 2020
medline: 29 1 2021
entrez: 29 5 2020
Statut: ppublish

Résumé

Thermodynamic and kinetic aspects of crystalline (c-KTP) and amorphous (a-KTP) ketoprofen dissolution in water have been investigated by molecular dynamics simulation focusing on free energy properties. Absolute free energies of all relevant species and phases have been determined by thermodynamic integration on a novel path, first connecting the harmonic to the anharmonic system Hamiltonian at low

Identifiants

DOI: 10.1021/acs.jctc.0c00166 PMID: 32463689
pubmed: 32463689
doi: 10.1021/acs.jctc.0c00166
doi:

Substances chimiques

Water 059QF0KO0R
Ketoprofen 90Y4QC304K

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

4126-4140

Auteurs

D Gobbo (D)

Computational and Chemical Biology, Fondazione Istituto Italiano di Tecnologia, Genova 16163, Italy.
ORCID: 0000-0001-9102-710X

P Ballone (P)

Computational and Chemical Biology, Fondazione Istituto Italiano di Tecnologia, Genova 16163, Italy.
School of Physics, University College Dublin, Dublin, Ireland.
Conway Institute for Biomolecular and Biomedical Research, University College Dublin, Dublin, Ireland.
ORCID: 0000-0002-0139-1096

S Decherchi (S)

Computational and Chemical Biology, Fondazione Istituto Italiano di Tecnologia, Genova 16163, Italy.
ORCID: 0000-0001-8371-2270

A Cavalli (A)

Computational and Chemical Biology, Fondazione Istituto Italiano di Tecnologia, Genova 16163, Italy.
University of Bologna, Bologna 40126, Italy.
ORCID: 0000-0002-6370-1176

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Classifications MeSH

Recherchemedicale.com › Phénomènes chimiques › Cristallisation › Solubility Advantage of Amorphous Ketoprofen....
Recherchemedicale.com › Composés chimiques organiques › Acides carboxyliques › Acides carbocycliques › Phénylpropionates › Kétoprofène › Solubility Advantage of Amorphous Ketoprofen....
Recherchemedicale.com › Phénomènes chimiques › Phénomènes biochimiques › Cinétique › Solubility Advantage of Amorphous Ketoprofen....
Recherchemedicale.com › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Solubility Advantage of Amorphous Ketoprofen....
Recherchemedicale.com › Phénomènes physiques › Thermodynamique › Solubility Advantage of Amorphous Ketoprofen....
Recherchemedicale.com › Produits chimiques inorganiques › Composés de l'oxygène › Oxydes › Eau › Solubility Advantage of Amorphous Ketoprofen....