COSMOsim3D: 3D-Similarity and Alignment Based on COSMO Polarization Charge Densities

COSMO σ-surfaces resulting from quantum chemical calculations of molecules in a simulated conductor, and their histograms, the so-called σ-profiles, are widely proven to provide a very suitable and almost complete basis for the description of molecular interactions in condensed systems. The COSMOsim...

Ausführliche Beschreibung

Gespeichert in:

Bibliographische Detailangaben
Veröffentlicht in:	Journal of chemical information and modeling 2012-08, Vol.52 (8), p.2149-2156
Hauptverfasser:	Thormann, Michael, Klamt, Andreas, Wichmann, Karin
Format:	Artikel
Sprache:	eng
Schlagworte:	Analytical chemistry Binding sites Biological and medical sciences Cell metabolism, cell oxidation Cell physiology Databases, Pharmaceutical Drug Design Fundamental and applied biological sciences. Psychology Interactions. Associations Intermolecular phenomena Isomerism Ligands Models, Molecular Molecular and cellular biology Molecular biophysics Molecular Conformation Molecules Pharmacology Quantum Theory Reproducibility of Results Simulation T cell receptors
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Schreiben Sie den ersten Kommentar!