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Stretched DNA Investigated Using Molecular-Dynamics and Quantum-Mechanical Calculations
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SYSNO ASEP 0342611 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Stretched DNA Investigated Using Molecular-Dynamics and Quantum-Mechanical Calculations Author(s) Řezáč, Jan (UOCHB-X) RID, ORCID
Hobza, Pavel (UOCHB-X) RID, ORCID
Harris, S. A. (US)Number of authors 3 Source Title Biophysical Journal. - : Cell Press - ISSN 0006-3495
Roč. 98, č. 1 (2010), s. 101-110Number of pages 10 s. Language eng - English Country US - United States Keywords mechanical properties of DNA ; DNA melting ; molecular dynamics Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000273433800012 DOI 10.1016/j.bpj.2009.08.062 Annotation We combined atomistic molecular-dynamics simulations with quantum-mechanical calculations to investigate the sequence dependence of the stretching behavior of duplex DNA. Our quantum-mechanical/molecular-mechanical approach demonstrates that molecular-mechanical force fields are able to describe both the backbone and base-base interactions within the highly distorted nucleic acid structures produced by stretching the DNA just as well as these force fields describe relaxed DNA conformations. The molecular-dynamics simulations indicate that the force-induced melting pathway is sequence-dependent and is influenced by the availability of noncanonical hydrogen-bond interactions that can assist the disassociation of the DNA basepairs. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2011
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