Sharma Sitansh, Sharma Purshotam, Singh Harjinder, Balint-Kurti Gabriel G
Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad 500032, India.
J Mol Model. 2009 Jun;15(6):623-31. doi: 10.1007/s00894-008-0383-z. Epub 2008 Dec 5.
Time dependent quantum dynamics and optimal control theory are used for selective vibrational excitation of the N6-H (amino N-H) bond in free adenine and in the adenine-thymine (A-T) base pair. For the N6-H bond in free adenine we have used a one dimensional model while for the hydrogen bond, N6-H(A)...O4(T), present in the A-T base pair, a two mathematical dimensional model is employed. The conjugate gradient method is used for the optimization of the field dependent cost functional. Optimal laser fields are obtained for selective population transfer in both the model systems, which give virtually 100% excitation probability to preselected vibrational levels. The effect of the optimized laser field on the other hydrogen bond, N1(A)...H-N3(T), present in A-T base pair is also investigated.
时间相关量子动力学和最优控制理论被用于对游离腺嘌呤以及腺嘌呤-胸腺嘧啶（A-T）碱基对中N6-H（氨基N-H）键进行选择性振动激发。对于游离腺嘌呤中的N6-H键，我们使用了一维模型，而对于A-T碱基对中存在的氢键N6-H(A)...O4(T)，则采用了二维数学模型。共轭梯度法用于优化场依赖成本泛函。在两个模型系统中均获得了用于选择性布居转移的最优激光场，这使得对预选振动能级的激发概率几乎达到100%。还研究了优化后的激光场对A-T碱基对中另一个氢键N1(A)...H-N3(T)的影响。
