A Priori Theoretical Prediction of Selectivity in Asymmetric Catalysis: Design of Chiral Catalysts by Using Quantum Molecular Interaction Fields

2006 ◽  
Vol 118 (33) ◽  
pp. 5628-5631 ◽  
Author(s):  
James C. Ianni ◽  
Venkatachalam Annamalai ◽  
Puay-Wah Phuan ◽  
Manoranjan Panda ◽  
Marisa C. Kozlowski
Keyword(s):  
Theoretical Prediction ◽  
Asymmetric Catalysis ◽  
Molecular Interaction ◽  
A Priori ◽  
Chiral Catalysts ◽  
Molecular Interaction Fields

Theoretical Prediction of the Enantiomeric Excess in Asymmetric Catalysis. An Alignment-Independent Molecular Interaction Field Based Approach

2005 ◽  
Vol 70 (22) ◽  
pp. 9025-9027 ◽  
Author(s):  
Simone Sciabola ◽  
Alexander Alex ◽  
Paul D. Higginson ◽  
John C. Mitchell ◽  
Martin J. Snowden ◽  
...  
Keyword(s):  
Theoretical Prediction ◽  
Asymmetric Catalysis ◽  
Molecular Interaction ◽  
Enantiomeric Excess ◽  
Interaction Field ◽  
Molecular Interaction Field

A Cu2+ Probe over Nizatidine and Ranitidine, or In Silico Vs. Experimentally Obtained Complexation of Drugs

2007 ◽  
Vol 555 ◽  
pp. 435-439
Author(s):  
B.J. Drakulić ◽  
S.P. Sovilj
Keyword(s):  
Experimental Data ◽  
Nitro Group ◽  
Molecular Interaction ◽  
In Silico ◽  
Heterocyclic Ring ◽  
Imino Nitrogen ◽  
In Silico Model ◽  
Molecular Interaction Fields ◽  
3D Geometry

In silico model of title drugs mode of interaction with Cu2+ ion was proposed. A hundred conformations of each drug are used in this study. Examination of drugs interactions with Cu2+ ion were conducted using GRID package. The Cu2+ probe was used. The two favorable regions of interactions were detected: a) the nitro group and terminal imino nitrogen in a γ position from it, as proposed from the experimental data, b) the region of heterocyclic ring (tiazoline and furan from Nizatidine and Ranitidine, respectively) as the most favorable one. Therefore, the present study identifies the second region of the molecule that is able to strongly interact with the Cu2+ ion. The position and energies of obtained molecular interaction fields (MIF) are discussed. The results support the fact that the properties, which express recognition forces of the molecules, are strongly dependent on 3D geometry.

scholarly journals Quantum-mechanics-based molecular interaction fields for 3D-QSAR

2014 ◽  
Vol 6 (S1) ◽  
Author(s):  
Ahmed ElKerdawy ◽  
Stefan Güssregen ◽  
Hans Matter ◽  
Matthias Hennemann ◽  
Timothy Clark
Keyword(s):  
Quantum Mechanics ◽  
Molecular Interaction ◽  
3D Qsar ◽  
Molecular Interaction Fields

Mesoporous SBA-15-supported chiral catalysts: preparation, characterization and asymmetric catalysis

2009 ◽  
Vol 20 (2) ◽  
pp. 240-246 ◽  
Author(s):  
Guohua Liu ◽  
Mouming Liu ◽  
Yunqiang Sun ◽  
Jianyao Wang ◽  
Chuanshou Sun ◽  
...  
Keyword(s):  
Asymmetric Catalysis ◽  
Chiral Catalysts ◽  
Catalysts Preparation

FLAP: GRID Molecular Interaction Fields in Virtual Screening. Validation using the DUD Data Set

2010 ◽  
Vol 50 (8) ◽  
pp. 1442-1450 ◽  
Author(s):  
Simon Cross ◽  
Massimo Baroni ◽  
Emanuele Carosati ◽  
Paolo Benedetti ◽  
Sergio Clementi
Keyword(s):  
Virtual Screening ◽  
Molecular Interaction ◽  
Data Set ◽  
Molecular Interaction Fields
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