| Autor: |
Baucom J; Department of Physics, North Carolina State University, Raleigh, North Carolina 27695, USA., Transue T, Fuentes-Cabrera M, Krahn JM, Darden TA, Sagui C |
| Jazyk: |
angličtina |
| Zdroj: |
The Journal of chemical physics [J Chem Phys] 2004 Oct 08; Vol. 121 (14), pp. 6998-7008. |
| DOI: |
10.1063/1.1788631 |
| Abstrakt: |
Molecular dynamics simulations of the DNA duplex d(CCAACGTTGG)(2) were used to study the relationship between DNA sequence and structure in a crystal environment. Three different force fields were used: a traditional description based on atomic point charges, a polarizable force field, and an "extra-point" force field (with additional charges on extranuclear sites). It is found that all the force fields reproduce fairly well the sequence-dependent features of the experimental structure. The polarizable force field, however, provides the most accurate representation of the crystal structure and the sequence-dependent effects observed in the experiment. These results point out to the need of the inclusion of polarization for accurate descriptions of DNA. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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