Design of Optimal Laser Fields to Control Vibrational Excitations in Carboxy-myoglobin

Singh, Harjinder; Sharma, Sitansh; Harvey, Jeremy N.; Balint‐Kurti, Gabriel G.

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

Cited by 11 publications

(7 citation statements)

References 17 publications

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“…Joffre and co-workers, 48 in their pump-probe studies, demonstrated coherent vibrational ladder climbing up to the v = 6 state of the CO vibration in carboxy-heomoglobin by means of midinfrared laser pulses. 51,52 Recently, Gollub et al 53 performed theoretical studies on the vibrational ladder climbing in the transition metal carbonyl complex, MnBr͑CO͒ 5 ͑having similar characteristics to the CO-heme complex͒. Quantum wave packet studies performed by Kühn on CO-heme compounds 50 demonstrated that even if the initial average energy of CO-stretch is above the dissociation limit, there is only a small probability of dissociation of the Fe-CO bond.…”

Section: Introductionmentioning

confidence: 99%

Design of an infrared laser pulse to control the multiphoton dissociation of the Fe–CO bond in CO-heme compounds

Sharma

Singh

Harvey

et al. 2010

The Journal of Chemical Physics

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Optimal control theory is used to design a laser pulse for the multiphoton dissociation of the Fe-CO bond in the CO-heme compounds. The study uses a hexacoordinated iron-porphyrin-imidazole-CO complex in its ground electronic state as a model for CO liganded to the heme group. The potential energy and dipole moment surfaces for the interaction of the CO ligand with the heme group are calculated using density functional theory. Optimal control theory, combined with a time-dependent quantum dynamical treatment of the laser-molecule interaction, is then used to design a laser pulse capable of efficiently dissociating the CO-heme complex model. The genetic algorithm method is used within the mathematical framework of optimal control theory to perform the optimization process. This method provides good control over the parameters of the laser pulse, allowing optimized pulses with simple time and frequency structures to be designed. The dependence of photodissociation yield on the choice of initial vibrational state and of initial laser field parameters is also investigated. The current work uses a reduced dimensionality model in which only the Fe-C and C-O stretching coordinates are explicitly taken into account in the time-dependent quantum dynamical calculations. The limitations arising from this are discussed in Sec. IV.

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Section: Introductionmentioning

confidence: 99%

Design of an infrared laser pulse to control the multiphoton dissociation of the Fe–CO bond in CO-heme compounds

Sharma

Singh

Harvey

et al. 2010

The Journal of Chemical Physics

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“…The application of optimal control theory, in a theoretical context, requires knowledge of the quantum mechanical behaviour of the system during its interaction with a laser pulse. This approach [8,9] has not previously been applied to an enzyme reaction.…”

Section: Introductionmentioning

confidence: 98%

Optimal control design of laser pulses for mode specific vibrational excitation in an enzyme–substrate complex

Ren

Ranaghan

Mulholland

et al. 2010

Chemical Physics Letters

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“…Hemoproteins are the most studied proteins and play numerous important physiological roles, such as transportation and storage of oxygen. The structure and binding energies of ligands, such as O 2 , CO, and NO binding with the hemoproteins, have been investigated both experimentally − and theoretically. − The pump–probe studies performed by Joffre and co-workers demonstrated, by the means of mid-infrared laser pulses, coherent vibrational ladder climbing up to the ν = 6 state of the CO vibration in carboxyhemoglobin (HbCO) . Kühn, in quantum wave packet studies on CO–heme compounds, demonstrated that even if the average initial energy of CO stretch is above the dissociation limit, it is small for the probability of dissociation of the Fe–CO bond .…”

Section: Introductionmentioning

confidence: 99%

Quasi-Static Two-Dimensional Infrared Spectra of the Carboxyhemoglobin Subsystem under Electric Fields: A Theoretical Study

Ren

Chen

et al. 2020

J. Phys. Chem. B

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There is no doubt that electric fields of a specific frequency and intensity could excite certain vibrational modes of a macromolecule, which alters its mode coupling and conformation. Motivated by recent experiments and theories, we study the mode coupling between the Fe–CO mode and CO-stretch mode and vibration energy transfer among the active site and proteins in carboxyhemoglobin (HbCO) under different electric fields using the quasi-static two-dimensional infrared spectra. This study uses iron–porphyrin–imidazole–CO and two distal histidines in HbCO as the subsystem. The potential energy and dipole moment surfaces of the subsystem are calculated using an all-electron ab initio (B3LYP-D3(BJ)) method with the basis set Lanl2dz for the Fe atom and 6-31G(d,p) for C, H, O, and N atoms. Although the subsystem is reduced dimensionally, the anharmonic frequency and anharmonicity of the CO-stretch mode show excellent agreement with experimental values. We use the revealing noncovalent interaction method to confirm the hydrogen bond between the Hε atom of the His63 and the CO molecule. Our study confirms that the mode coupling between the Fe–CO mode and CO-stretch mode does not exist when the subsystem is free of electric field perturbation, which is coupled when the electric field is −0.5142 V/nm. In addition, with the increases of distance between the active site and the His92, there is no vibrational energy transfer between them when the electric field is 1.028 V/nm. We believe that our work could provide new ideas for increasing the dissociation efficiency of the Fe–CO bond and theoretical references for experimental research.

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Design of Optimal Laser Fields to Control Vibrational Excitations in Carboxy-myoglobin

Cited by 11 publications

References 17 publications

Design of an infrared laser pulse to control the multiphoton dissociation of the Fe–CO bond in CO-heme compounds

Design of an infrared laser pulse to control the multiphoton dissociation of the Fe–CO bond in CO-heme compounds

Optimal control design of laser pulses for mode specific vibrational excitation in an enzyme–substrate complex

Quasi-Static Two-Dimensional Infrared Spectra of the Carboxyhemoglobin Subsystem under Electric Fields: A Theoretical Study

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