Hydration of Phosphate Ion in Polarizable Water: Effect of Temperature and Concentration

Hydration of Phosphate Ion in Polarizable Water: Effect of Temperature and Concentration

The hydration of phosphate ions, an essential component of many biological molecules, is studied using all-atom molecular dynamics (MD) simulation and quantum chemical methods. MD simulations are carried out by employing a mean-field polarizable water model. A good linear correlation between the sel...

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Bibliographic Details
Main Authors: Sandeep Verma, Arup Kumar Pathak
Format: Article
Language:English
Published: MDPI AG 2023-06-01
Series:Liquids
Subjects:
hydration
molecular dynamics
electronic structure
mean square displacements
hydrogen bonding
solvent-berg model
Online Access:https://www.mdpi.com/2673-8015/3/3/18

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