Intermolecular interactions and charge density distribution of endocrine-disrupting molecules (xenoestrogens) with ERα: QM/MM perspective

2020 ◽  
Vol 31 (3) ◽  
pp. 1013-1028 ◽  
Author(s):  
Kalaiarasi Chinnasamy ◽  
Kumaradhas Poomani
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Intermolecular Interactions ◽  
Charge Density Distribution ◽  
Endocrine Disrupting

Charge density distribution and electrostatic interactions of ethionamide: an inhibitor of the enoyl acyl carrier protein reductase (inhA) enzyme of Mycobacterium tuberculosis

RSC Advances ◽  
2014 ◽  
Vol 4 (101) ◽  
pp. 57823-57833 ◽  
Author(s):  
G. Rajalakshmi ◽  
Mysore S. Pavan ◽  
P. Kumaradhas
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Density Distribution ◽  
Charge Density ◽  
Intermolecular Interactions ◽  
Electrostatic Interactions ◽  
Acyl Carrier Protein ◽  
Carrier Protein ◽  
Charge Density Distribution ◽  
Electrostatic Properties ◽  
Density Analysis

The experimental and theoretical charge density analysis of ethionamide molecule provides the topological and the electrostatic properties, which allows the understanding of the nature of intra- and intermolecular interactions.

Characterization of the B⋯π-system interaction via topology of the experimental charge density distribution in the crystal of 3-chloro-7α-phenyl-3-borabicyclo[3.3.1]nonane

2004 ◽  
Vol 384 (1-3) ◽  
pp. 40-44 ◽  
Author(s):  
Konstatin A Lyssenko ◽  
Mikhail Yu Antipin ◽  
Mikhail E Gurskii ◽  
Yurii N Bubnov ◽  
Anna L Karionova ◽  
...  
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Charge Density Distribution ◽  
Experimental Charge Density

Experimental charge density distribution and its correlation to structural and optical properties of Sm 3+ doped Nd 2 O 3 nanophosphors

2017 ◽  
Vol 35 (11) ◽  
pp. 1102-1114 ◽  
Author(s):  
Morris Marieli Antoinette ◽  
S. Israel ◽  
G. Sathya ◽  
Arlin Jose Amali ◽  
John L. Berchmans ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Distribution ◽  
Charge Density ◽  
Structural And Optical Properties ◽  
Charge Density Distribution ◽  
Experimental Charge Density

Correction: Experimental and theoretical charge density distribution in Pigment Yellow 101

2015 ◽  
Vol 17 (9) ◽  
pp. 6667-6667
Author(s):  
Jonathan J. Du ◽  
Linda Váradi ◽  
Jinlong Tan ◽  
Yiliang Zhao ◽  
Paul W. Groundwater ◽  
...  
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Chem Phys ◽  
Charge Density Distribution ◽  
Phys Chem Chem Phys

Correction for ‘Experimental and theoretical charge density distribution in Pigment Yellow 101’ by Jonathan J. Du et al., Phys. Chem. Chem. Phys., 2015, DOI: 10.1039/c4cp04302b.

Charge Density Distribution of PbHfO3 in Antiferroelectric Phase

2007 ◽  
Vol 51 (92) ◽  
pp. 764 ◽  
Author(s):  
Yoshihiro Terado ◽  
Chikako Moriyoshi ◽  
Yoshihiro Kuroiwa ◽  
Hitoshi Kawaji ◽  
Tooru Atake
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Charge Density Distribution ◽  
Antiferroelectric Phase
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