作者
Jayashree Srinivasan, Thomas E Cheatham, Piotr Cieplak, Peter A Kollman, David A Case
发表日期
1998/9/23
期刊
Journal of the American Chemical Society
卷号
120
期号
37
页码范围
9401-9409
出版商
American Chemical Society
简介
We apply continuum solvent models to investigate the relative stability of A- and B-form helices for three DNA sequences, d(CCAACGTTGG)2, d(ACCCGCGGGT)2, and d(CGCGAATTCGCG)2, a phosphoramidate-modified DNA duplex, p(CGCGAATTCGCG)2, in which the O3‘ atom in deoxyribose is replaced with NH, and an RNA duplex, r(CCAACGUUGG)2. Structures were taken as snapshots from multi-nanosecond molecular dynamics simulations computed in a consistent fashion using explicit solvent and with long-range electrostatics accounted for using the particle−mesh Ewald procedure. The electrostatic contribution to solvation energies were computed using both a finite-difference Poisson−Boltzmann (PB) model and a pairwise generalized Born model; nonelectrostatic contributions were estimated with a surface-area-dependent term. To these solvation free energies were added the mean solute internal …
引用总数
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J Srinivasan, TE Cheatham, P Cieplak, PA Kollman… - Journal of the American Chemical Society, 1998