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EnglishA correct description of electrostatic contributions in force fields for classical simulations is mandatory for an accurate modeling of molecular interactions in pure liquids or solutions. Here, we propose a new protocol for point charge fitting, aimed to take into the proper account different polarization effects due to the environment employing virtual sites and tuning the point charge within the polarizable continuum model framework. The protocol has been validated by means of molecular dynamics simulations on pure pyridine liquid and on pyridine aqueous solution, reproducing a series of experimental observables and providing the information for their correct interpretation at atomic level.
A correct description of electrostatic contributions in force fields for classical simulations is mandatory for an accurate modeling of molecular interactions in pure liquids or solutions. Here, we propose a new protocol for point charge fitting, aimed to take into the proper account different polarization effects due to the environment employing virtual sites and tuning the point charge within the polarizable continuum model framework. The protocol has been validated by means of molecular dynamics simulations on pure pyridine liquid and on pyridine aqueous solution, reproducing a series of experimental observables and providing the information for their correct interpretation at atomic level.
| Titolo: | Fine-tuning of atomic point charges: classical simulations of pyridine in different environments | |
| Autori: | ||
| Data di pubblicazione: | 2017 | |
| Rivista: | ||
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1016/j.cplett.2017.04.004 | |
| Settore Scientifico Disciplinare: | Settore CHIM/02 - Chimica Fisica | |
| Parole Chiave: | Aqueous solution; Charge fitting; Force fields; Molecular dynamics; Organic liquids; Pyridine; Static dielectric constant; Virtual sites; | |
| Handle: | http://hdl.handle.net/11384/66150 | |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
File in questo prodotto:
| File | Descrizione | Tipologia | Licenza | |
|---|---|---|---|---|
| 1-s2.0-S0009261417303263-main.pdf | Published version | Accesso gratuito (sola lettura) | Open Access Visualizza/Apri |
http://hdl.handle.net/11384/66150
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