Optimizing Lennard-Jones parameters by coupling single molecule and ensemble target data

Metadaten
Document Type:	Article
Language:	English
Author:	Robin Strickstrock, Marco Hülsmann, Dirk Reith, Karl N. Kirschner
Parent Title (English):	Computer Physics Communications
Volume:	274
Article Number:	108285
ISSN:	0010-4655
DOI:	https://doi.org/10.1016/j.cpc.2022.108285
Publisher:	Elsevier
Place of publication:	Amsterdam
Date of first publication:	2022/01/12
Funding:	The BRSU's computer hardware was supported by the Federal Ministry for Education and Research and by the Ministry for Innovation, Science, Research, and Technology of the state North Rhine-Westfalia (research grant 13FH156IN6).
Departments, institutes and facilities:	Fachbereich Informatik
	Fachbereich Ingenieurwissenschaften und Kommunikation
	Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE)
Projects:	EI-HPC - Enabling Infrastructure for HPC-Applications (DE/BMBF/13FH156IN6)
Dewey Decimal Classification (DDC):	0 Informatik, Informationswissenschaft, allgemeine Werke / 00 Informatik, Wissen, Systeme / 004 Datenverarbeitung; Informatik
	6 Technik, Medizin, angewandte Wissenschaften / 62 Ingenieurwissenschaften / 621 Angewandte Physik
Fields of research:	Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE) / Arbeitsgruppe Computational Chemistry
Entry in this database:	2022/01/26

Open Access