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A Robust Force Field Based Method for Calculating Conformational Energies of Charged Drug-Like Molecules

Author
POEHLSGAARD, Jacob1 ; HARPSOE, Kasper1 ; JORGENSEN, Flemming Steen1 ; OLSEN, Lars1
[1] Department of Medicinal Chemistry, Faculty of Pharmaceutical Sciences, University of Copenhagen, Universitetsparken 2, 2100 Copenhagen, Denmark
Source

Journal of chemical information and modeling. 2012, Vol 52, Num 2, pp 409-419, 11 p ; ref : 35 ref

ISSN
1549-9596
Scientific domain
Chemistry; Computer science
Publisher
American Chemical Society, Washington, DC
Publication country
United States
Document type
Article
Language
English
Keyword (fr)
Activité biologique Agoniste Analyse conformationnelle Champ force Conformation Criblage Disponibilité Distribution donnée Dynamique moléculaire Energie minimale Etude expérimentale Interaction intramoléculaire Méthode dynamique moléculaire Méthode énergétique Solvant
Keyword (en)
Biological activity Agonist Conformational analysis Force field Conformation Screening Availability Data distribution Molecular dynamics Minimum energy Experimental study Intramolecular interaction Molecular dynamics method Energy method Solvent
Keyword (es)
Actividad biológica Agonista Análisis conformacional Campo fuerza Conformación Cernido Disponibilidad Distribución dato Dinámica molecular Energía mínima Estudio experimental Interacción intramolecular Método dinámico molecular Método energético Solvente
Classification
Pascal
002 Biological and medical sciences / 002B Medical sciences / 002B02 Pharmacology. Drug treatments / 002B02A General pharmacology / 002B02A01 Physicochemical properties. Structure-activity relationships

Discipline
General pharmacology
Origin
Inist-CNRS
Database
PASCAL
INIST identifier
25617742

Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS

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