Publication detail

Force field parametrization of hydrogenoxalate and oxalate anions with scaled charges

KROUTIL, O. PREDOTA, M. KABELAC, M

Original Title

Force field parametrization of hydrogenoxalate and oxalate anions with scaled charges

Type

journal article in Web of Science

Language

English

Original Abstract

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.

Keywords

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

Authors

KROUTIL, O. PREDOTA, M. KABELAC, M

Released

1. 11. 2017

Publisher

SPRINGER

Location

NEW YORK

ISBN

1610-2940

Periodical

JOURNAL OF MOLECULAR MODELING

Year of study

23

Number

11

State

Federal Republic of Germany

Pages from

1

Pages to

8

Pages count

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"
}