Increasing Normal Modes Analysis Accuracy:  The SPASIBA Spectroscopic Force Field Introduced into the CHARMM Program

2004 ◽  
Vol 108 (18) ◽  
pp. 4019-4029 ◽  
Author(s):  
P. Lagant ◽  
D. Nolde ◽  
R. Stote ◽  
G. Vergoten ◽  
M. Karplus
Keyword(s):  
Force Field ◽  
Normal Modes ◽  
Normal Modes Analysis

Spectral broadening of the Soret band in myoglobin: an interpretation by the full spectrum of low-frequency modes from a normal modes analysis

2005 ◽  
Vol 34 (7) ◽  
pp. 881-889 ◽  
Author(s):  
Antonio Cupane ◽  
Marco Cammarata ◽  
Lorenzo Cordone ◽  
Maurizio Leone ◽  
Eugenio Vitrano ◽  
...  
Keyword(s):  
Normal Modes ◽  
Low Frequency ◽  
Soret Band ◽  
Spectral Broadening ◽  
Full Spectrum ◽  
Normal Modes Analysis

The Vibrational Spectrum and Urey-Bradley Force Constants of the Trifluoromethyltrifluoroborate(1-) Anion

1973 ◽  
Vol 27 (3) ◽  
pp. 209-213 ◽  
Author(s):  
John F. Jackovitz ◽  
Charles E. Falletta ◽  
James C. Carter
Keyword(s):  
Potential Energy ◽  
Vibrational Spectrum ◽  
Energy Distribution ◽  
Force Field ◽  
Raman Spectra ◽  
Normal Modes ◽  
Force Constants ◽  
Potential Energy Distribution ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate

Infrared and Raman spectra for (K+) (CF3BF3−) have been obtained from 4000 to 50 cm−1. Spectral assignments were made on the basis of C3v symmetry using both 10B and 11B compounds. In addition, a normal coordinate analysis was performed to obtain the potential energy distribution of the normal modes. A Urey-Bradley type force field was used, and force constants obtained for the CF3 and BF3 groupings were compared to those in C2F6 and BF4−.

Vibrations of a Cage-like Molecule, P4S3: Some Theoretical Aspects

1981 ◽  
Vol 36 (7) ◽  
pp. 774-777 ◽  
Author(s):  
S. J. Cyvin ◽  
B. N. Cyvin ◽  
M. Somer ◽  
W. Brockner
Keyword(s):  
Potential Energy ◽  
Energy Distribution ◽  
Force Field ◽  
Normal Modes ◽  
Potential Energy Distribution ◽  
Symmetry Coordinates ◽  
Method Of Fragments ◽  
Compliance Matrices

Abstract Two independent symmetry coordinate sets for P4S3 are developed, starting from the "method of fragments". A simple, approximate force field is expressed in terms of the two sets of symmetry coordinates, and the corresponding compliance matrices are given. The invariance of compliants is demonstrated. The potential energy distribution (PED) is discussed. An example is shown where the PED terms are clearly inadequate for the description of normal modes. A general warning against the interpretation of the PED in terms of such descriptions for cage-like structures seems to be warranted. V ib r a tio n s o f a C a g e -lik e M o le c u le , P 4S3 : S o m e T h e o r e tic a l A sp e c ts

AB initio calculations of the structure, force field and frequencies of normal modes of Li2F2

1980 ◽  
Vol 73 (1) ◽  
pp. 58-61 ◽  
Author(s):  
A.I. Boldyrev ◽  
V.G. Solomonik ◽  
V.G. Zakzhevskii ◽  
O.P. Charkin
Keyword(s):  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Normal Modes

Vibrational Spectra and Normal Coordinate Calculations of Chlorophosphazene Compounds. III. Polydichlorophosphazene

1982 ◽  
Vol 36 (3) ◽  
pp. 277-281 ◽  
Author(s):  
M. M. Coleman ◽  
J. Zarian ◽  
P. C. Painter
Keyword(s):  
Force Field ◽  
Vibrational Spectra ◽  
Reasonable Agreement ◽  
Normal Modes ◽  
Normal Coordinate ◽  
Valence Force ◽  
Valence Force Field

Vibrational spectra and normal coordinate calculations of polydichlorophosphazene (PDP) are presented. The valence force field derived previously from the two conformers of octachlorocyclotetraphosphazene was directly transferred to a distorted “cis-plan” helical model of PDP without refinement. A reasonable agreement between the observed and calculated frequencies was obtained and the assignment of the normal modes of PDP is discussed.

scholarly journals Molecular vibration of dopamine neurotransmitter: a relation between its normal modes and harmonic notes

2019 ◽  
Vol 9 (3) ◽  
pp. 3956-3962
Keyword(s):  
Human Brain ◽  
Normal Modes ◽  
Nerve Cells ◽  
Molecular Vibration ◽  
Sexual Gratification ◽  
Normal Modes Analysis ◽  
The Brain

Dopamine (3, 4-dihydroxyphenethylamine) is an important compound in the human brain for sending signals to other nerve cells. Dopamine plays major roles in controlling, motivation, arousal, reinforcement, and reward in the brain. Lactation, sexual gratification, and nausea are also results of dopamine pathways. In this study the normal modes analysis of dopamine has been exhibited for understanding their relation between those dopamine structure and harmonic notes. This work demonstrated details of the musical conversion of molecular vibrational based on normal modes analysis of dopamine. The normal modes can be mapped to a spectrum in the audible frequencies ranges, and it can also be mapped to musically useful parameters.

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