期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 3, 期 20, 页码 3029-3033出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz301227y
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类别
资金
- NSF [CHE-1007816]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1007816] Funding Source: National Science Foundation
We have studied DNA bending for a wide range of DNA sequences by two-dimensional adaptive umbrella sampling simulations on adjacent roll angles. Calculated free energy surfaces are largely additive and can be well approximated by the sum of the one-dimensional free energy surfaces. Cooperativity between adjacent roll angles was found to be negligible: less than 1.0 kcal/mol and a small fraction of the overall bending energy. Our calculations validate the assumptions underlying many popular coarse-grained models for DNA bending, and demonstrate their theoretical validity for investigating DNA bending.
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