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Support Vector Regression-Based Monte Carlo Simulation of Flexible Water Clusters

[Image: see text] Molecular simulations based on classical force fields are computationally efficient but lack accuracy due to the empirical formulation of non-bonded interactions. Quantum mechanical (QM) methods, albeit accurate, have inhibitory computational costs for large molecules and clusters....

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Detaylı Bibliyografya
Yayımlandı:ACS Omega
Asıl Yazarlar: Bose, Samik, Chakrabarty, Suman, Ghosh, Debashree
Materyal Türü: Artigo
Dil:Inglês
Baskı/Yayın Bilgisi: American Chemical Society 2020
Online Erişim:https://ncbi.nlm.nih.gov/pmc/articles/PMC7143414/
https://ncbi.nlm.nih.gov/pubmed/32280847
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.9b02968
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