Modeling the heme vibrational spectrum: Normal-mode analysis of nickel (II) etioporphyrin-I from resonance raman, ft-raman, and infrared spectra of multiple isotopomers

Songzhou Hu; Arka Mukherjee; Christine Piffat; Ronald S. W. Mak; Xiao-Yuan Li; Thomas G. Spiro

doi:10.1002/bspy.350010605

Modeling the heme vibrational spectrum: Normal-mode analysis of nickel (II) etioporphyrin-I from resonance raman, ft-raman, and infrared spectra of multiple isotopomers

Biospectroscopy ◽

10.1002/bspy.350010605 ◽

1995 ◽

Vol 1 (6) ◽

pp. 395-412 ◽

Cited By ~ 16

Author(s):

Songzhou Hu ◽

Arka Mukherjee ◽

Christine Piffat ◽

Ronald S. W. Mak ◽

Xiao-Yuan Li ◽

...

Keyword(s):

Vibrational Spectrum ◽

Normal Mode ◽

Infrared Spectra ◽

Normal Mode Analysis ◽

Resonance Raman ◽

Mode Analysis ◽

Ft Raman

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Consistent porphyrin force field. 1. Normal-mode analysis for nickel porphine and nickel tetraphenylporphine from resonance Raman and infrared spectra and isotope shifts

The Journal of Physical Chemistry ◽

10.1021/j100364a007 ◽

1990 ◽

Vol 94 (1) ◽

pp. 31-47 ◽

Cited By ~ 193

Author(s):

Xiao Yuan. Li ◽

Roman S. Czernuszewicz ◽

James R. Kincaid ◽

Y. Oliver. Su ◽

Thomas G. Spiro

Keyword(s):

Force Field ◽

Normal Mode ◽

Infrared Spectra ◽

Normal Mode Analysis ◽

Resonance Raman ◽

Mode Analysis ◽

Isotope Shifts

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Fourier transform infrared spectra and normal mode analysis of 1-[(3-methyl phenyl) piperazin-1-yl]-3-[thio(4-acetamido-phenyl]propane: a potent 5-HT2 and D2 receptor ligand

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/s1386-1425(99)00224-3 ◽

2000 ◽

Vol 56 (7) ◽

pp. 1267-1275 ◽

Cited By ~ 3

Author(s):

Rajendra B. Singh ◽

Dinesh C. Gupta ◽

Umesh C. Bajpai ◽

Mridula Saxena ◽

Anil K. Saxena

Keyword(s):

Fourier Transform ◽

Normal Mode ◽

Infrared Spectra ◽

Normal Mode Analysis ◽

D2 Receptor ◽

Fourier Transform Infrared ◽

Mode Analysis ◽

Receptor Ligand ◽

Fourier Transform Infrared Spectra ◽

Methyl Phenyl

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Normal mode analysis of the vibrational spectrum of tropolone-A molecule with seven-membered ring

International Journal of Quantum Chemistry ◽

10.1002/qua.10327 ◽

2002 ◽

Vol 90 (3) ◽

pp. 1163-1173 ◽

Cited By ~ 10

Author(s):

Hanna Rostkowska ◽

Leszek Lapinski ◽

Maciej J. Nowak ◽

Ludwik Adamowicz

Keyword(s):

Vibrational Spectrum ◽

Normal Mode ◽

Normal Mode Analysis ◽

Membered Ring ◽

Mode Analysis

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UV induced proton transfer in thioacetamide: first observation of thiol form of simple thioamideElectronic supplementary information (ESI): Tables S1 and S2 provide internal coordinates used in the normal mode analysis for the thione and thiol tautomers of thioacetamide. Atom numbering is given in Scheme S1. Infrared spectra of thioacetamide isolated in N2 and Ar matrices are compared in Figs. S1 and S2 with the spectra theoretically predicted at the DFT level. Table S3 provides the assignment of the bands observed in the IR spectra of thioacetamide (thione form) isolated in Ar and N2 matrices. The theoretically calculated spectra of four conformers of thioacetamide in the thiol tautomeric form are presented in Tables S4–S7. Optimised geometries of thioacetamide isomers are given in Table S8 and the relative energies calculated for these isomers are presented in Table S9. See http://www.rsc.org/suppdata/cp/b3/b300793f/

Physical Chemistry Chemical Physics ◽

10.1039/b300793f ◽

2003 ◽

Vol 5 (8) ◽

pp. 1524-1529 ◽

Cited By ~ 16

Author(s):

Leszek Lapinski ◽

Hanna Rostkowska ◽

Artem Khvorostov ◽

Maciej J. Nowak

Keyword(s):

Proton Transfer ◽

Ir Spectra ◽

Normal Mode ◽

Infrared Spectra ◽

Tautomeric Form ◽

Normal Mode Analysis ◽

Supplementary Information ◽

Mode Analysis ◽

Internal Coordinates ◽

Thiol Form

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Fourier transform infrared spectra and normal mode analysis of drug molecules: Zidovudine

Journal of Molecular Structure ◽

10.1016/j.molstruc.2012.10.063 ◽

2013 ◽

Vol 1036 ◽

pp. 414-421 ◽

Cited By ~ 4

Author(s):

Nivedita Jain ◽

Santosh Prabhakar ◽

R.A. Singh

Keyword(s):

Fourier Transform ◽

Normal Mode ◽

Infrared Spectra ◽

Normal Mode Analysis ◽

Fourier Transform Infrared ◽

Mode Analysis ◽

Drug Molecules ◽

Fourier Transform Infrared Spectra

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FT-Raman, FT-IR and normal-mode analysis of carcinogenic polycyclic aromatic hydrocarbons. Part II?a theoretical study of the transition states of oxygenation of benzo(a)pyrene (BaP)

Journal of Raman Spectroscopy ◽

10.1002/1097-4555(200101)32:1<53::aid-jrs667>3.0.co;2-b ◽

2001 ◽

Vol 32 (1) ◽

pp. 53-58 ◽

Cited By ~ 5

Author(s):

H.-P. Chiang ◽

B. Mou ◽

K. P. Li ◽

P. Chiang ◽

D. Wang ◽

...

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Normal Mode ◽

Aromatic Hydrocarbons ◽

Theoretical Study ◽

Normal Mode Analysis ◽

Transition States ◽

Mode Analysis ◽

Polycyclic Aromatic ◽

Ft Ir ◽

Ft Raman

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Resonance Raman spectra of phthalocyanine monolayers on different supports. A normal mode analysis of zinc phthalocyanine by means of the MNDO method

Journal of Raman Spectroscopy ◽

10.1002/jrs.1250260111 ◽

1995 ◽

Vol 26 (1) ◽

pp. 63-76 ◽

Cited By ~ 34

Author(s):

Barbara J. Palys ◽

Dirk M. W. van den Ham ◽

Wim Briels ◽

Dirk Feil

Keyword(s):

Raman Spectra ◽

Normal Mode ◽

Normal Mode Analysis ◽

Resonance Raman ◽

Mndo Method ◽

Zinc Phthalocyanine ◽

Mode Analysis ◽

Resonance Raman Spectra

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Fourier transform infrared spectra and normal mode analysis of 1-(3-methyl phenyl piperazin-1-yl)-2-(quinolin-2-yl)ethane (Centhaquin): a potent centrally acting anti-hypertensive agent

Journal of Molecular Structure ◽

10.1016/s0022-2860(99)00132-5 ◽

2000 ◽

Vol 516 (1) ◽

pp. 15-21 ◽

Cited By ~ 2

Author(s):

U.C. Bajpai ◽

D.C. Gupta ◽

R.B. Singh ◽

M. Saxena ◽

A.K. Saxena

Keyword(s):

Fourier Transform ◽

Normal Mode ◽

Infrared Spectra ◽

Normal Mode Analysis ◽

Fourier Transform Infrared ◽

Mode Analysis ◽

Fourier Transform Infrared Spectra ◽

Methyl Phenyl

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Raman and Infrared Spectra of Acoustical, Functional Modes of Proteins from All-Atom and Coarse-Grained Normal Mode Analysis

Springer Series on Bio- and Neurosystems - Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes ◽

10.1007/978-3-319-95843-9_15 ◽

2018 ◽

pp. 501-539

Author(s):

Adrien Nicolaï ◽

Patrice Delarue ◽

Patrick Senet

Keyword(s):

Normal Mode ◽

Infrared Spectra ◽

Normal Mode Analysis ◽

Coarse Grained ◽

Mode Analysis

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Infrared spectroscopy from electrostatic embedding QM/MM: local normal mode analysis of infrared spectra of arabidopsis thaliana plant cryptochrome

Physical Chemistry Chemical Physics ◽

10.1039/d0cp06070d ◽

2021 ◽

Author(s):

Miquel Huix-Rotllant ◽

Karno Schwinn ◽

Nicolas Ferré

Keyword(s):

Arabidopsis Thaliana ◽

Infrared Spectroscopy ◽

Ir Spectra ◽

Normal Mode ◽

Infrared Spectra ◽

Normal Mode Analysis ◽

Mode Analysis ◽

Biological Macromolecules ◽

Electrostatic Embedding

Combined QM/MM Hessians and local normal mode analysis are powerful tools to simulate and interpret complex IR spectra of biological macromolecules.

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