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General AMBER force field parameters for modeling polyalkylsiloxane chains

Gennady Ivanovich Makarov 1
Gennady Ivanovich Makarov
, 
Tatiana Mikhaylovna Makarova 1
Tatiana Mikhaylovna Makarova
1 South Ural State University (National Research University), 454080 Chelyabinsk, Russian Federation
10.71267/mencom.7580
Published 2025-02-18
Communication , Volume 35, Issue 2, 221-223
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Makarov G. I., Makarova T. M. General AMBER force field parameters for modeling polyalkylsiloxane chains // Mendeleev Communications. 2025. Vol. 35. No. 2. pp. 221-223.
GOST all authors (up to 50) Copy
Makarov G. I., Makarova T. M. General AMBER force field parameters for modeling polyalkylsiloxane chains // Mendeleev Communications. 2025. Vol. 35. No. 2. pp. 221-223.
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TY - JOUR
DO - 10.71267/mencom.7580
UR - https://mendcomm.colab.ws/publications/10.71267/mencom.7580
TI - General AMBER force field parameters for modeling polyalkylsiloxane chains
T2 - Mendeleev Communications
AU - Makarov, Gennady Ivanovich
AU - Makarova, Tatiana Mikhaylovna
PY - 2025
DA - 2025/02/18
PB - Mendeleev Communications
SP - 221-223
IS - 2
VL - 35
ER -
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@article{2025_Makarov,
author = {Gennady Ivanovich Makarov and Tatiana Mikhaylovna Makarova},
title = {General AMBER force field parameters for modeling polyalkylsiloxane chains},
journal = {Mendeleev Communications},
year = {2025},
volume = {35},
publisher = {Mendeleev Communications},
month = {Feb},
url = {https://mendcomm.colab.ws/publications/10.71267/mencom.7580},
number = {2},
pages = {221--223},
doi = {10.71267/mencom.7580}
}
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Makarov, Gennady Ivanovich, and Tatiana Mikhaylovna Makarova. “General AMBER force field parameters for modeling polyalkylsiloxane chains.” Mendeleev Communications, vol. 35, no. 2, Feb. 2025, pp. 221-223. https://mendcomm.colab.ws/publications/10.71267/mencom.7580.

Keywords

force field
GAFF
molecular mechanics
polydimethylsiloxane
siloxanes

Abstract

As a supplement to the widely used general AMBER force field, a set of parameters is proposed for molecular dynamics modeling of the structure and properties of polymer chains in polyalkylsiloxane matrices of materials capable of selfhealing after stress loads.

Funders

Ministry of Education and Science of the Russian Federation
FENU 2024-0003

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