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Design of laser pulses for selective vibrational excitation of the N6-H bond of adenine and adenine-thymine base pair using optimal control theory

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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.

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Acknowledgements

We thank the Royal Society and British Council, India for supporting this work. SS and PS thank CSIR, New Delhi for research fellowships. The travel grants from DST (for SS) and DBT (for PS) for attending MDMM-2008, Piechowice, Poland are greatfully acknowledged.

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Authors and Affiliations

  1. Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad, 500032, India

    Sitansh Sharma, Purshotam Sharma & Harjinder Singh

  2. Centre for Computational Chemistry and School of Chemistry, University of Bristol, Bristol, BS8 1TS, UK

    Gabriel G. Balint-Kurti

Authors
  1. Sitansh Sharma
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  2. Purshotam Sharma
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  3. Harjinder Singh
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  4. Gabriel G. Balint-Kurti
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Correspondence to Harjinder Singh.

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Sharma, S., Sharma, P., Singh, H. et al. Design of laser pulses for selective vibrational excitation of the N6-H bond of adenine and adenine-thymine base pair using optimal control theory. J Mol Model 15, 623–631 (2009). https://doi.org/10.1007/s00894-008-0383-z

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  • DOI: https://doi.org/10.1007/s00894-008-0383-z

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