Tumuc1: A New Accurate DNA Force Field Consistent with High-Level Quantum Chemistry

Korbinian Liebl, Martin Zacharias

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

An accurate molecular mechanics force field forms the basis of Molecular Dynamics simulations to obtain a realistic view of the structure and dynamics of biomolecules such as DNA. Although frequently updated to improve agreement with available experimental data, DNA force fields still rely in part on parameters introduced more than 20 years ago. We have developed an entirely new DNA force field, Tumuc1, derived from quantum mechanical calculations to obtain a consistent set of bonded parameters and partial atomic charges. The performance of the force field was extensively tested on a variety of DNA molecules. It excels in accuracy of B-DNA simulations but also performs very well on other types of DNA structures and structure formation processes such as hairpin folding, duplex formation, and dynamics of DNA-protein complexes. It can complement existing force fields in order to provide an increasingly accurate description of the structure and dynamics of DNA during simulation studies.

Original languageEnglish
Pages (from-to)7096-7105
Number of pages10
JournalJournal of Chemical Theory and Computation
Volume17
Issue number11
DOIs
StatePublished - 9 Nov 2021
Externally publishedYes

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