Detail publikace

Force field parametrization of hydrogenoxalate and oxalate anions with scaled charges

KROUTIL, O. PREDOTA, M. KABELAC, M

Originální název

Force field parametrization of hydrogenoxalate and oxalate anions with scaled charges

Typ

článek v časopise ve Web of Science, Jimp

Jazyk

angličtina

Originální abstrakt

Models of the hydrogenoxalate (bioxalate, charge -1) and oxalate (charge -2) anions were developed for classical molecular dynamics (CMD) simulations and parametrized against ab initio molecular dynamics (AIMD) data from our previous study (Kroutil et al. (2016) J Mol Model 22: 210). The interactions of the anions with water were described using charges scaled according to the electronic continuum correction approach with rescaling of nonbonded parameters (ECCR), and those descriptions of anion interactions were found to agree well with relevant AIMD and experimental results. The models with full RESP charges showed excessively strong electrostatic interactions between the solute and water molecules, leading to an overstructured solvation shell around the anions and thus to a diffusion coefficient that was much too low. The effect of charge scaling was more evident for the oxalate dianion than for the hydrogenoxalate anion. Our work provides CMD models for ions of oxalic acid and extends previous studies that showed the importance of ECCR for modeling divalent ions and ions of organic compounds.

Klíčová slova

Oxalic acid anions; Oxalate; Hydrogenoxalate; Ab initio molecular dynamics; AIMD; Classical molecular dynamics; CMD; Electronic continuum correction; ECCR

Autoři

KROUTIL, O. PREDOTA, M. KABELAC, M

Vydáno

1. 11. 2017

Nakladatel

SPRINGER

Místo

NEW YORK

ISSN

1610-2940

Periodikum

JOURNAL OF MOLECULAR MODELING

Ročník

23

Číslo

11

Stát

Spolková republika Německo

Strany od

1

Strany do

8

Strany počet

8

URL

http://apps.webofknowledge.com.ezproxy.lib.vutbr.cz/full_record.do?product=WOS&search_mode=GeneralSearch&qid=15&SID=E6JXvEJHJpsw8EibggE&page=1&doc=1

BibTex

@article{BUT163547,
  author="Ondřej {Kroutil}",
  title="Force field parametrization of hydrogenoxalate and oxalate anions with scaled charges",
  journal="JOURNAL OF MOLECULAR MODELING",
  year="2017",
  volume="23",
  number="11",
  pages="1--8",
  doi="10.1007/s00894-017-3490-x",
  issn="1610-2940",
  url="http://apps.webofknowledge.com.ezproxy.lib.vutbr.cz/full_record.do?product=WOS&search_mode=GeneralSearch&qid=15&SID=E6JXvEJHJpsw8EibggE&page=1&doc=1"
}