Design of optimal laser fields to control vibrational excitations in carboxy-myoglobin

Harjinder Singh; Sitansh Sharma; Praveen Kumar; Jeremy N. Harvey; Gabriel G. Balint-Kurti

doi:10.1007/978-3-540-69387-1_43

Design of optimal laser fields to control vibrational excitations in carboxy-myoglobin

Harjinder Singh, Sitansh Sharma, Praveen Kumar, Jeremy N. Harvey, Gabriel G. Balint-Kurti

Chemistry and Biochemistry

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

11 Scopus citations

Abstract

Optimal control theory is applied to obtain infrared laser pulses for the selective vibrational excitation of a two mathematical dimensional model of carboxy-myoglobin. Density functional theory is used to obtain the potential energy and dipole moment surfaces of the active site model. The Conjugate gradient method is employed to optimize the cost functional and to obtain the optimized laser pulses. Optimized laser fields are found which give virtually 100% excitation probability to preselected vibrational levels.

Original language	English
Title of host publication	Computational Science - ICCS 2008 - 8th International Conference, Proceedings
Pages	387-395
Number of pages	9
Edition	PART 2
DOIs	https://doi.org/10.1007/978-3-540-69387-1_43
State	Published - 2008
Event	8th International Conference on Computational Science, ICCS 2008 - Krakow, Poland Duration: Jun 23 2008 → Jun 25 2008

Publication series

Name	Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Number	PART 2
Volume	5102 LNCS
ISSN (Print)	0302-9743
ISSN (Electronic)	1611-3349

Conference

Conference	8th International Conference on Computational Science, ICCS 2008
Country/Territory	Poland
City	Krakow
Period	06/23/08 → 06/25/08

Access to Document

10.1007/978-3-540-69387-1_43

Cite this

Singh, H., Sharma, S., Kumar, P., Harvey, J. N., & Balint-Kurti, G. G. (2008). Design of optimal laser fields to control vibrational excitations in carboxy-myoglobin. In Computational Science - ICCS 2008 - 8th International Conference, Proceedings (PART 2 ed., pp. 387-395). (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 5102 LNCS, No. PART 2). https://doi.org/10.1007/978-3-540-69387-1_43

Singh, Harjinder ; Sharma, Sitansh ; Kumar, Praveen et al. / Design of optimal laser fields to control vibrational excitations in carboxy-myoglobin. Computational Science - ICCS 2008 - 8th International Conference, Proceedings. PART 2. ed. 2008. pp. 387-395 (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); PART 2).

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title = "Design of optimal laser fields to control vibrational excitations in carboxy-myoglobin",

abstract = "Optimal control theory is applied to obtain infrared laser pulses for the selective vibrational excitation of a two mathematical dimensional model of carboxy-myoglobin. Density functional theory is used to obtain the potential energy and dipole moment surfaces of the active site model. The Conjugate gradient method is employed to optimize the cost functional and to obtain the optimized laser pulses. Optimized laser fields are found which give virtually 100% excitation probability to preselected vibrational levels.",

author = "Harjinder Singh and Sitansh Sharma and Praveen Kumar and Harvey, {Jeremy N.} and Balint-Kurti, {Gabriel G.}",

year = "2008",

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Singh, H, Sharma, S, Kumar, P, Harvey, JN & Balint-Kurti, GG 2008, Design of optimal laser fields to control vibrational excitations in carboxy-myoglobin. in Computational Science - ICCS 2008 - 8th International Conference, Proceedings. PART 2 edn, Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), no. PART 2, vol. 5102 LNCS, pp. 387-395, 8th International Conference on Computational Science, ICCS 2008, Krakow, Poland, 06/23/08. https://doi.org/10.1007/978-3-540-69387-1_43

Design of optimal laser fields to control vibrational excitations in carboxy-myoglobin. / Singh, Harjinder; Sharma, Sitansh; Kumar, Praveen et al.

Computational Science - ICCS 2008 - 8th International Conference, Proceedings. PART 2. ed. 2008. p. 387-395 (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 5102 LNCS, No. PART 2).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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AU - Balint-Kurti, Gabriel G.

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AB - Optimal control theory is applied to obtain infrared laser pulses for the selective vibrational excitation of a two mathematical dimensional model of carboxy-myoglobin. Density functional theory is used to obtain the potential energy and dipole moment surfaces of the active site model. The Conjugate gradient method is employed to optimize the cost functional and to obtain the optimized laser pulses. Optimized laser fields are found which give virtually 100% excitation probability to preselected vibrational levels.

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M3 - Conference contribution

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SN - 3540693866

SN - 9783540693864

T3 - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

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Singh H, Sharma S, Kumar P, Harvey JN, Balint-Kurti GG. Design of optimal laser fields to control vibrational excitations in carboxy-myoglobin. In Computational Science - ICCS 2008 - 8th International Conference, Proceedings. PART 2 ed. 2008. p. 387-395. (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); PART 2). doi: 10.1007/978-3-540-69387-1_43

Design of optimal laser fields to control vibrational excitations in carboxy-myoglobin

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