Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular Interactions

[Image: see text] A key goal of molecular modeling is the accurate reproduction of the true quantum mechanical potential energy of arbitrary molecular ensembles with a tractable classical approximation. The challenges are that analytical expressions found in general purpose force fields struggle to...

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Detalles Bibliográficos
Autores principales: Illarionov, Alexey, Sakipov, Serzhan, Pereyaslavets, Leonid, Kurnikov, Igor V., Kamath, Ganesh, Butin, Oleg, Voronina, Ekaterina, Ivahnenko, Ilya, Leontyev, Igor, Nawrocki, Grzegorz, Darkhovskiy, Mikhail, Olevanov, Michael, Cherniavskyi, Yevhen K., Lock, Christopher, Greenslade, Sean, Sankaranarayanan, Subramanian KRS, Kurnikova, Maria G., Potoff, Jeffrey, Kornberg, Roger D., Levitt, Michael, Fain, Boris
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10623557/
https://www.ncbi.nlm.nih.gov/pubmed/37856313
http://dx.doi.org/10.1021/jacs.3c07628

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