scholarly journals Molecular structure recognition by blob detection

RSC Advances ◽  
2021 ◽  
Vol 11 (57) ◽  
pp. 35879-35886
Author(s):  
Qing Lu
Keyword(s):  
Molecular Structure ◽  
Computational Chemistry ◽  
Blob Detection ◽  
Structure Recognition

Molecular structure recognition is fundamental in computational chemistry.

STRUCTURE DETERMINATION OF TpRu(PPh3){κ2-N, O-NH=C(Ph)N=C(Ph)O}: A STORY OF HOW COMPUTATIONAL STUDIES CONTRIBUTE TO THE STRUCTURAL CHARACTERIZATION PROCESS

2009 ◽  
Vol 08 (03) ◽  
pp. 417-422 ◽  
Author(s):  
WENXU ZHENG ◽  
CHUNG WING LEUNG ◽  
ZHONGYUAN ZHOU ◽  
CHAK PO LAU ◽  
ZHENYANG LIN
Keyword(s):  
Molecular Structure ◽  
Computational Chemistry ◽  
Structural Characterization ◽  
Structure Determination ◽  
Structure Elucidation ◽  
Computational Studies

In this paper, we described the process involved in the structure determination of TpRu ( PPh 3){κ2-N, O- NH = C ( Ph ) N = C ( Ph ) O } and demonstrated the tremendous help of computational chemistry in the molecular structure elucidation.

A comparative study of the molecular structure, lipophilicity, solubility, acidity, absorption and polar surface area of coumarinic anticoagulants and direct thrombin inhibitors

RSC Advances ◽  
2014 ◽  
Vol 4 (16) ◽  
pp. 8072-8084 ◽  
Author(s):  
Milan Remko ◽  
Ria Broer ◽  
Anna Remková
Keyword(s):  
Molecular Structure ◽  
Comparative Study ◽  
Computational Chemistry ◽  
Surface Area ◽  
Molecular Properties ◽  
Thrombin Inhibitors ◽  
Direct Thrombin Inhibitors ◽  
Polar Surface Area ◽  
Polar Surface

The methods of computational chemistry have been used to elucidate the molecular properties of coumarinic anticoagulants (acenocoumarol, phenprocoumon, warfarin and tecarfarin) and direct thrombin inhibitors (melagatran, dabigatran and their prodrug forms).

Recent advances of computational chemistry in organic solar cell research

2020 ◽  
Vol 8 (45) ◽  
pp. 15920-15939 ◽  
Author(s):  
Yongjie Cui ◽  
Peipei Zhu ◽  
Xunfan Liao ◽  
Yiwang Chen
Keyword(s):  
Molecular Structure ◽  
Solar Cell ◽  
Computational Chemistry ◽  
Organic Solar Cell ◽  
Photoelectrical Properties ◽  
Recent Advances ◽  
The Relationship ◽  
Insight Into

This review summarizes the recent advances of computational chemistry in OSC research to provide a deeper insight into the relationship between molecular structure and photoelectrical properties.

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.

Molecular Structure by Diffraction Methods

2015 ◽  
Keyword(s):  
Molecular Structure
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