Effect of molecular structure on local chain dynamics: Analytical approaches and computational methods

1994 ◽  
pp. 145-206 ◽  
Author(s):  
I. Bahar ◽  
B. Erman ◽  
L. Monnerie
Keyword(s):  
Molecular Structure ◽  
Computational Methods ◽  
Chain Dynamics ◽  
Analytical Approaches

Computational methods for the description of pharmacologically relevant platinum complexes – molecular structure and bond dissociation

2016 ◽  
Vol 18 (5) ◽  
pp. 4051-4062 ◽  
Author(s):  
Malte Kokoschka ◽  
Jakub Galgonek ◽  
Jiri Vondrasek ◽  
Pavel Hobza
Keyword(s):  
Molecular Structure ◽  
Cardiovascular Disease ◽  
Cause Of Death ◽  
Computational Methods ◽  
Platinum Complexes ◽  
Bond Dissociation

Cancer is after cardiovascular disease the most frequent cause of death in Europe.

Molecular Structure of a Cyclic Dimeric Model of Poly(6-hexanelactam)

1993 ◽  
Vol 58 (10) ◽  
pp. 2403-2414 ◽  
Author(s):  
Bohdan Schneider ◽  
Jan Kvarda ◽  
Jiří Dybal ◽  
Pavel Schmidt ◽  
Miloš Suchopárek ◽  
...  
Keyword(s):  
Molecular Structure ◽  
High Temperature ◽  
Low Temperature ◽  
Hydrogen Bonds ◽  
Computational Methods ◽  
Conformational Structure ◽  
Temperature Modification ◽  
Crystalline Forms ◽  
Dimeric Model ◽  
High Temperature Modification

Two crystalline forms of the cylindric dimer of 6-hexanelactam were studied by DSC, Raman, IR, NMR and computational methods. It was found that the high-temperature modification contains the energetically most favoured conformational structure, the low temperature modification contains the energetically less favoured conformation stabilized by stronger hydrogen bonds.

3.13 Computational Methods Related to Molecular Structure and Reaction Chemistry of Biomaterials ☆

2017 ◽  
pp. 245-267 ◽  
Author(s):  
S. Farokhirad ◽  
R.P. Bradley ◽  
A. Sarkar ◽  
A. Shih ◽  
S. Telesco ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Computational Methods

scholarly journals Gas Electron Diffraction Then and Now: from trisilyl phosphine to iso-propyl(tert-butyl)(trichlorosilyl)phosphine

2021 ◽  
Author(s):  
David W H Rankin ◽  
Sarah Louise Masters ◽  
Isabella Wagner
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Computational Methods ◽  
Gas Electron Diffraction ◽  
Tert Butyl

The gas-phase molecular structure of iso-propyl(tert-butyl)(trichlorosilyl)phosphine has been determined using a combination of gas electron diffraction and computational methods. The structure presents a conformational challenge that required use of the...

Molecular Structure of the Outermost Cell Wall Component of Spirillum Serpens

1977 ◽  
Vol 35 ◽  
pp. 342-343
Author(s):  
Wah Chiu ◽  
David Grano
Keyword(s):  
Molecular Structure ◽  
Cell Wall ◽  
Outer Membrane ◽  
Gel Electrophoresis ◽  
Electron Microscopic Examination ◽  
Electron Microscopic ◽  
Cell Wall Component ◽  
Protein Components ◽  
Exposure Technique ◽  
Structural Aspects

The periodic structure external to the outer membrane of Spirillum serpens VHA has been isolated by similar procedures to those used by Buckmire and Murray (1). From SDS gel electrophoresis, we have found that the isolated fragments contain several protein components, and that the crystalline structure is composed of a glycoprotein component with a molecular weight of ∽ 140,000 daltons (2). Under an electron microscopic examination, we have visualized the hexagonally-packed glycoprotein subunits, as well as the bilayer profile of the outer membrane. In this paper, we will discuss some structural aspects of the crystalline glycoproteins, based on computer-reconstructed images of the external cell wall fragments.The specimens were prepared for electron microscopy in two ways: negatively stained with 1% PTA, and maintained in a frozen-hydrated state (3). The micrographs were taken with a JEM-100B electron microscope with a field emission gun. The minimum exposure technique was essential for imaging the frozen- hydrated specimens.

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