title: Design of laser pulses for selective vibrational excitation of the N6-H bond of adenine and adenine-thymine base pair using optimal control theory.
abstract: 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.
authors.affiliation: Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad 500032, India.
authors.forename: Sitansh
authors.initials: S
authors.lastname: Sharma
authors.forename: Purshotam
authors.initials: P
authors.lastname: Sharma
authors.forename: Harjinder
authors.initials: H
authors.lastname: Singh
authors.forename: Gabriel G
authors.initials: GG
authors.lastname: Balint-Kurti
mesh_terms: D000225:Adenine / Q000737:chemistry*; D000465:Algorithms; D020029:Base Pairing; D003198:Computer Simulation; D004247:DNA / Q000737:chemistry; D006860:Hydrogen Bonding; D007834:Lasers; D008956:Models, Chemical; D008958:Models, Molecular; D011789:Quantum Theory; D013816:Thermodynamics; D013941:Thymine / Q000737:chemistry*; D014732:Vibration
chemical_list: D004247:DNA; D000225:Adenine; D013941:Thymine