Simple method to modify force fields for the molecular dynamics simulation of aqueous solutions

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Simple method to modify force fields for the molecular dynamics simulation of aqueous solutions. / Nichiporenko, V. A.; Kadtsyn, E. D.; Medvedev, N. N.

In: Journal of Structural Chemistry, Vol. 63, No. 11, 11.2022, p. 1802-1810.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{a7b03afb704f4da290a97d17bcf3eac0,

title = "Simple method to modify force fields for the molecular dynamics simulation of aqueous solutions",

abstract = "We propose a simple method to modify force field parameters in the molecular dynamics simulation of aqueous solutions of alcohols at concentration changes. On the example of methanol, ethanol, 1- and 2-propanol the description of the experimental density of solutions is significantly improved as compared with the use of the OPLS-AA standard force field. It is shown that to this end, it is enough to change charges on alcohol molecules linearly with the concentration. Bulk characteristics of solutions are calculated for the obtained models, and they are well consistent with the experimental ones. In particular, it is possible to quantitatively reproduce minima on the curves of apparent and partial molar volumes characteristic of considered alcohols in the region of low concentrations.",

keywords = "apparent molar volume, aqueous solutions of alcohols, dipole moment, force field parametrization, molecular dynamics simulation, partial molar volume",

author = "Nichiporenko, {V. A.} and Kadtsyn, {E. D.} and Medvedev, {N. N.}",

note = "Publisher Copyright: {\textcopyright} 2022, Pleiades Publishing, Ltd.",

year = "2022",

month = nov,

doi = "10.1134/S0022476622110105",

language = "English",

volume = "63",

pages = "1802--1810",

journal = "Journal of Structural Chemistry",

issn = "0022-4766",

publisher = "Springer GmbH & Co, Auslieferungs-Gesellschaf",

number = "11",

}

RIS

TY - JOUR

T1 - Simple method to modify force fields for the molecular dynamics simulation of aqueous solutions

AU - Nichiporenko, V. A.

AU - Kadtsyn, E. D.

AU - Medvedev, N. N.

PY - 2022/11

Y1 - 2022/11

N2 - We propose a simple method to modify force field parameters in the molecular dynamics simulation of aqueous solutions of alcohols at concentration changes. On the example of methanol, ethanol, 1- and 2-propanol the description of the experimental density of solutions is significantly improved as compared with the use of the OPLS-AA standard force field. It is shown that to this end, it is enough to change charges on alcohol molecules linearly with the concentration. Bulk characteristics of solutions are calculated for the obtained models, and they are well consistent with the experimental ones. In particular, it is possible to quantitatively reproduce minima on the curves of apparent and partial molar volumes characteristic of considered alcohols in the region of low concentrations.

AB - We propose a simple method to modify force field parameters in the molecular dynamics simulation of aqueous solutions of alcohols at concentration changes. On the example of methanol, ethanol, 1- and 2-propanol the description of the experimental density of solutions is significantly improved as compared with the use of the OPLS-AA standard force field. It is shown that to this end, it is enough to change charges on alcohol molecules linearly with the concentration. Bulk characteristics of solutions are calculated for the obtained models, and they are well consistent with the experimental ones. In particular, it is possible to quantitatively reproduce minima on the curves of apparent and partial molar volumes characteristic of considered alcohols in the region of low concentrations.

KW - apparent molar volume

KW - aqueous solutions of alcohols

KW - dipole moment

KW - force field parametrization

KW - molecular dynamics simulation

KW - partial molar volume

UR - http://www.scopus.com/inward/record.url?scp=85143524171&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/f8f5746d-e243-3ac0-ac1d-c433485f50aa/

U2 - 10.1134/S0022476622110105

DO - 10.1134/S0022476622110105

M3 - Article

AN - SCOPUS:85143524171

VL - 63

SP - 1802

EP - 1810

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 11

ER -

ID: 40503744