Molecular Structures, Vibrational Spectroscopy, and Normal-Mode Analysis of M2(C⋮CR)4(PMe3)4Dimetallatetraynes. Observation of Strongly Mixed Metal−Metal and Metal−Ligand Vibrational Modes

1998 ◽  
Vol 37 (26) ◽  
pp. 6858-6873 ◽  
Author(s):  
Kevin D. John ◽  
Vincent M. Miskowski ◽  
Michael A. Vance ◽  
Richard F. Dallinger ◽  
Louis C. Wang ◽  
...  
Keyword(s):  
Normal Mode ◽  
Vibrational Spectroscopy ◽  
Normal Mode Analysis ◽  
Molecular Structures ◽  
Mode Analysis ◽  
Vibrational Modes ◽  
Mixed Metal ◽  
Metal Metal ◽  
Metal Ligand

Vibrational Spectroscopy and Normal-Mode Analysis of Tungsten−Methylidyne Complexes. Insight into the Nature of the M⋮CH Bonds

2000 ◽  
Vol 104 (46) ◽  
pp. 10928-10939 ◽  
Author(s):  
Joseph Manna ◽  
Richard F. Dallinger ◽  
Vincent M. Miskowski ◽  
Michael D. Hopkins
Keyword(s):  
Normal Mode ◽  
Vibrational Spectroscopy ◽  
Normal Mode Analysis ◽  
Mode Analysis ◽  
Insight Into

scholarly journals Vibrational Spectroscopy and Normal-Mode Analysis of Fe(II) Octaethylporphyrin

2006 ◽  
Vol 110 (26) ◽  
pp. 13277-13282 ◽  
Author(s):  
Valeriia Starovoitova ◽  
Timo E. Budarz ◽  
Graeme R. A. Wyllie ◽  
W. Robert Scheidt ◽  
Wolfgang Sturhahn ◽  
...  
Keyword(s):  
Normal Mode ◽  
Vibrational Spectroscopy ◽  
Normal Mode Analysis ◽  
Mode Analysis

Coarse Grain Modeling for Microtubule Mechanics

2010 ◽  
Vol 638-642 ◽  
pp. 629-634 ◽  
Author(s):  
Marco A. Deriu ◽  
Monica Soncini ◽  
Tamara C. Bidone ◽  
Alberto Redaelli ◽  
Franco Maria Montevecchi
Keyword(s):  
Mechanical Properties ◽  
Normal Mode ◽  
Molecular Modelling ◽  
Normal Mode Analysis ◽  
Persistence Length ◽  
Bending Stiffness ◽  
Molecular Structures ◽  
Mode Analysis ◽  
Coarse Grain ◽  
Bending Modulus

Microtubules (MTs) are cellular supramolecular structures that, in combination with actin and intermediate filaments, form the cell cytoskeleton. Within cytoskeleton filaments, MTs exhibit the highest bending stiffness. Up today, experimental techniques have not been able to investigate the origin of MTs flexural rigidity, despite the many experimental efforts done to estimate MT mechanical properties. Molecular Dynamic (MD) and Normal mode Analysis (NMA) show the potentiality for getting insight into this topic. However, these standard molecular modelling techniques are not yet able to simulate large molecular structures as MTs. In this work we developed a multiscale Coarse Grain (CG) model of an entire MT up to 180 nm long, by integrating information from MD and NMA molecular modelling. In particular, MD models were used to obtain information about the molecular conformation and arrangement of the tubulin dimers inside the MT lattice structure and Normal Mode Analysis (NMA) was used in order to study the mechanical behaviour of a MT modelled as an elastic network. MT macroscopic properties, such as bending stiffness (kf), bending modulus (Yf), stretching modulus (Ys), and persistence length (lp) were calculated on the basis of the bending and stretching modes, and results were directly compared to experimental data. Starting from the stretching modes calculated for MTs with lengths up to 180 nm, we found a non-length dependent Ys of about 0.5 GPa, which is in the range of the experimental values (Ys~0.1-2.5 GPa), and a Yb in the range of 0.13-0.35 GPa depending on MT length. These results strongly confirm the anisotropy of the MT mechanical properties.

scholarly journals Planarity and out-of-plane vibrational modes of tryptophan and tyrosine in biomolecular modeling

2019 ◽  
Vol 21 (43) ◽  
pp. 23943-23965 ◽  
Author(s):  
Faramarz Joodaki ◽  
Lenore M. Martin ◽  
Michael L. Greenfield
Keyword(s):  
Experimental Data ◽  
Aqueous Solutions ◽  
Normal Mode ◽  
Force Fields ◽  
Normal Mode Analysis ◽  
Mode Analysis ◽  
Vibrational Modes ◽  
Heteroaromatic Ring ◽  
Out Of Plane ◽  
Biomolecular Modeling

Vibrations of tryptophan and tyrosine are analyzed to quantify magnitudes of heteroaromatic ring out-of-plane fluctuations in MD of aqueous solutions. Frequencies from normal-mode analysis are compared to experimental data for modified force fields.

RAMAN SPECTRA OF TITANIUM DI-, TRI-, AND TETRA-CHLORIDES

2001 ◽  
Vol 15 (28n30) ◽  
pp. 3865-3868 ◽  
Author(s):  
H. MIYAOKA ◽  
T. KUZE ◽  
H. SANO ◽  
H. MORI ◽  
G. MIZUTANI ◽  
...  
Keyword(s):  
Force Constant ◽  
Raman Spectra ◽  
Normal Mode ◽  
Raman Band ◽  
Normal Mode Analysis ◽  
Force Constants ◽  
Mode Analysis ◽  
Oxidation Number

We have obtained the Raman spectra of TiCl n (n= 2, 3, and 4). Assignments of the observed Raman bands were made by a normal mode analysis. The force constants were determined from the observed Raman band frequencies. We have found that the Ti-Cl stretching force constant increases as the oxidation number of the Ti species increases.

scholarly journals Normal mode analysis of spectral density of FMO trimers: Intra- and intermonomer energy transfer

2020 ◽  
Vol 153 (21) ◽  
pp. 215103
Author(s):  
Alexander Klinger ◽  
Dominik Lindorfer ◽  
Frank Müh ◽  
Thomas Renger
Keyword(s):  
Energy Transfer ◽  
Spectral Density ◽  
Normal Mode ◽  
Normal Mode Analysis ◽  
Mode Analysis

scholarly journals Normal-mode analysis for scalar fields in BTZ black-hole background

2009 ◽  
Vol 60 (2) ◽  
pp. 169-173 ◽  
Author(s):  
Sayan K. Chakrabarti ◽  
Pulak Ranjan Giri ◽  
Kumar S. Gupta
Keyword(s):  
Black Hole ◽  
Normal Mode ◽  
Normal Mode Analysis ◽  
Scalar Fields ◽  
Mode Analysis ◽  
Btz Black Hole ◽  
Black Hole Background

scholarly journals Rapid Characterization of Allosteric Networks with Ensemble Normal Mode Analysis

2016 ◽  
Vol 120 (33) ◽  
pp. 8276-8288 ◽  
Author(s):  
Xin-Qiu Yao ◽  
Lars Skjærven ◽  
Barry J. Grant
Keyword(s):  
Normal Mode ◽  
Normal Mode Analysis ◽  
Mode Analysis ◽  
Rapid Characterization
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