Učitavanje...

A QM/MM Derived Polarizable Water Model for Molecular Simulation

In this work, we propose an improved QM/MM-based strategy to determine condensed-phase polarizabilities and we use this approach to optimize a new and simple polarizable four-site water model for classical molecular simulation. For the determination of the model value for the polarizability from QM/...

Cijeli opis

Spremljeno u:
Bibliografski detalji
Izdano u:Molecules
Glavni autori: Visscher, Koen M., Swope, William C., Geerke, Daan P.
Format: Artigo
Jezik:Inglês
Izdano: MDPI 2018
Teme:
Online pristup:https://ncbi.nlm.nih.gov/pmc/articles/PMC6321318/
https://ncbi.nlm.nih.gov/pubmed/30501058
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules23123131
Oznake: Dodaj oznaku
Bez oznaka, Budi prvi tko označuje ovaj zapis!