Perturbative Expansion in Reciprocal Space: Bridging Microscopic and Mesoscopic Descriptions of Molecular Interactions.


Journal

The journal of physical chemistry. B
ISSN: 1520-5207
Titre abrégé: J Phys Chem B
Pays: United States
ID NLM: 101157530

Informations de publication

Date de publication:
17 Jan 2024
Historique:
medline: 17 1 2024
pubmed: 17 1 2024
entrez: 17 1 2024
Statut: aheadofprint

Résumé

Determining the Fourier representation of various molecular interactions is important for constructing density-based field theories from a microscopic point of view, enabling a multiscale bridge between microscopic and mesoscopic descriptions. However, due to the strongly repulsive nature of short-ranged interactions, interparticle interactions cannot be formally defined in Fourier space, which renders coarse-grained (CG) approaches in

Identifiants

pubmed: 38232134
doi: 10.1021/acs.jpcb.3c06048
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Auteurs

Jaehyeok Jin (J)

Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States.

David R Reichman (DR)

Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States.

Classifications MeSH