Automated Force Field Parametrization for Amino Acid-Based MOFs: Validation on a ZnGlyPyr Prototype | Sciact - CRIS-system of Boreskov Institute of Catalysis

Automated Force Field Parametrization for Amino Acid-Based MOFs: Validation on a ZnGlyPyr Prototype Full article

Journal

Computational Materials Science
ISSN: 0927-0256

Output data

Year: 2026, Volume: 262, Article number : 114363, Pages count : 6 DOI: 10.1016/j.commatsci.2025.114363

Tags

Amino-acid metal-organic frameworks; Transferable force fields; Molecular dynamics

Authors

Yakush Elena A. ^1,2 , Anikeenko Alexey V. ² , Shelepova Ekaterina A. ¹ , Khudozhitkov Alexander E. ¹ , Yan Yong ³ , Lan Ya-Qian ³ , Kolokolov Daniil I. ¹

Affiliations

1	Boreskov Institute of Catalysis, SB RAS, Novosibirsk 630090, Russia
2	Voevodsky Institute of Chemical Kinetics and Combustion, SB RAS, Novosibirsk 63090, Russia
3	Guangdong Provincial Key Laboratory of Carbon Dioxide Resource Utilization, School of Chemistry, South China Normal University, Guangzhou, 510006, PR China

Funding (1)

Russian Science Foundation

25-43-00006

In this work, we propose an automated scheme for deriving force field parameters for new family of amino-acid containing metal-organic frameworks (MOFs) using a cluster-to-periodic approach, where finite molecular cluster parameters are seamlessly transferred to periodic structures. This strategy provides a means to simultaneously use well-established parameterization methods based on quantum chemical and molecular mechanical calculations, and overcome the difficulties of directly using a periodic structure. Built on the AMBER force field – widely used for biomolecules – our pipeline extends its capabilities to MOFs by addressing challenges like metal parametrization and periodic boundary compatibility. We demonstrate on the example of a prototypical ZnGlyPyr amino acid-based MOF, that our method reproduces structural properties and dynamic trends of host-guest interactions within the experimental data.

Yakush E.A. , Anikeenko A.V. , Shelepova E.A. , Khudozhitkov A.E. , Yan Y. , Lan Y-Q. , Kolokolov D.I.
Automated Force Field Parametrization for Amino Acid-Based MOFs: Validation on a ZnGlyPyr Prototype
Computational Materials Science. 2026. V.262. 114363 :1-6. DOI: 10.1016/j.commatsci.2025.114363 WOS Scopus AN OpenAlex

Submitted:	Sep 14, 2025
Accepted:	Oct 31, 2025
Published online:	Nov 11, 2025
Published print:	Jan 30, 2026

Web of science:	WOS:001617962800001
Scopus:	2-s2.0-105021261117
Chemical Abstracts:	2025:2806400
OpenAlex:	W7105113378

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Scopus	Нет цитирований
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