Molecular dynamics simulations of the d(CCAACGTTGG)(2) decamer: influence of the crystal environment.

Abstract:

:Molecular dynamics (MD) simulations of the DNA duplex d(CCAACGTTGG)(2) were used to study the relationship between DNA sequence and structure. Two crystal simulations were carried out; one consisted of one unit cell containing two duplexes, and the other of two unit cells containing four duplexes. Two solution simulations were also carried out, one starting from canonical B-DNA and the other starting from the crystal structure. For many helicoidal parameters, the results from the crystal and solution simulations were essentially identical. However, for other parameters, in particular, alpha, gamma, delta, (epsilon - zeta), phase, and helical twist, differences between crystal and solution simulations were apparent. Notably, during crystal simulations, values of helical twist remained comparable to those in the crystal structure, to include the sequence-dependent differences among base steps, in which values ranged from 20 degrees to 50 degrees per base step. However, in the solution simulations, not only did the average values of helical twist decrease to approximately 30 degrees per base step, but every base step was approximately 30 degrees, suggesting that the sequence-dependent information may be lost. This study reveals that MD simulations of the crystal environment complement solution simulations in validating the applicability of MD to the analysis of DNA structure.

journal_name

Biophys J

journal_title

Biophysical journal

authors

Bevan DR,Li L,Pedersen LG,Darden TA

doi

10.1016/S0006-3495(00)76625-2

subject

Has Abstract

pub_date

2000-02-01 00:00:00

pages

668-82

issue

2

eissn

0006-3495

issn

1542-0086

pii

S0006-3495(00)76625-2

journal_volume

78

pub_type

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