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Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models

Monovalent ions play significant roles in various biological and material systems. Recently, four new water models (OPC3, OPC, TIP3P-FB, and TIP4P-FB), with significantly improved descriptions of condensed phase water, have been developed. The pairwise interaction between the metal ion and water nec...

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Shranjeno v:
Bibliografske podrobnosti
izdano v:J Chem Inf Model
Main Authors: Sengupta, Arkajyoti, Li, Zhen, Song, Lin Frank, Li, Pengfei, Merz, Kenneth M.
Format: Artigo
Jezik:Inglês
Izdano: 2021
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC8173365/
https://ncbi.nlm.nih.gov/pubmed/33538599
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.0c01390
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