Electrostatic Interaction of the Electrostatic-Embedding and Mechanical-Embedding Schemes for QM/MM Calculations
You do not have full access to this article.
Already a Subscriber? Sign in as an individual or via your institution
Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/cicc.2013.v1.n2.1
Communications in Computational Chemistry, Vol. 1 (2013), Iss. 2 : pp. 109–117
Published online: 2013-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 9
Keywords: Electrostatic interaction Mechanical‐embedding Electrostatic‐embedding QM/MM.
-
Charge transfer characteristics in rhodopsin mimics during photoexcitation
Hu, Yongnan | Li, Gaoshang | Zhao, Siteng | Dai, Jin | Peng, Xubiao | Zhao, QingPhysical Chemistry Chemical Physics, Vol. 26 (2024), Iss. 40 P.26004
https://doi.org/10.1039/D4CP02970D [Citations: 0] -
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach
Grassano, Juan S. | Pickering, Ignacio | Roitberg, Adrian E. | González Lebrero, Mariano C. | Estrin, Dario A. | Semelak, Jonathan A.Journal of Chemical Information and Modeling, Vol. 64 (2024), Iss. 10 P.4047
https://doi.org/10.1021/acs.jcim.4c00478 [Citations: 2] -
Structural and Mechanistic Enzymology
Computational Biochemistry—Enzyme Mechanisms Explored
Culka, Martin | Gisdon, Florian J. | Ullmann, G. Matthias2017
https://doi.org/10.1016/bs.apcsb.2017.04.004 [Citations: 5] -
Conical Intersection in Chemiluminescence of Cyclic Peroxides
Yue, Ling | Liu, Ya-JunThe Journal of Physical Chemistry Letters, Vol. 13 (2022), Iss. 46 P.10671
https://doi.org/10.1021/acs.jpclett.2c02783 [Citations: 11]