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Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method

TitleDesign and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method
Publication TypeJournal Article
Year of Publication2013
AuthorsGaenko, A, Windus, TL, Sosonkina, M, Gordon, MS
JournalJournal of Chemical Theory and Computation
Volume9
Pagination222-231
Date Published01
Type of ArticleArticle
ISBN Number1549-9618
Accession NumberWOS:000313378700026
Keywordscharge-transfer, energies, molecular-orbitals, pi, quantum-chemistry, state
Abstract

ermolecular interactions in large molecular systems, such as liquids, proteins, atmospheric aerosols, and nanoparticles, with an accuracy that is comparable to that of correlated ab initio methods. The developed components make the EFP functionality accessible for any scientific component-aware software package. The performance of the component is demonstrated on a protein interaction model, and its accuracy is compared with results obtained with coupled cluster methods.

DOI10.1021/ct300614z
Custom 1

Gordon SciDAC

Short TitleJ. Chem. Theory Comput.