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The Efficacy of Conceptual DFT Descriptors and Docking Scores on the QSAR Models of HIV Protease Inhibitors

Journal: Medicinal Chemistry
Volume: 8 Issue: 5 Year: 2012 Page: 811-825
Author(s): Hemant Kumar Srivastava,Chinmayee Choudhury,G. Narahari Sastry

Polar Diels-Alder Reactions Developed in a Protic Ionic Liquid: 3-Nitroindole as Dienophile. Theoretical Studies Using DFT Methods

Journal: Letters in Organic Chemistry
Volume: 9 Issue: 1 Year: 2012 Page: 691-695
Author(s): Claudia D. D. Rosa, Carla M. Ormachea, Ana S. Sonzogni, Maria N. Kneeteman, Luis R. Domingo, Pedro M. E. Mancini

Catalytic Effect of Organoaluminium Chloride Reagents on the Dienophilic Reactivity of Indolizine and 2-Phosphaindolizine towards [2+4] Cycloaddition: A DFT Investigation

Journal: Current Catalysis
Volume: 1 Issue: 2 Year: 2012 Page: 93-99
Author(s): Neelima Gupta,Rajendra K. Jangid,Raj K. Bansal,Moritz von Hopffgarten

Structures and Stabilities: Quantum-Chemical Study of Aun (n = 2-2016) Nanoclusters by Extended Huckel and DFT Approaches

Journal: Nanoscience & Nanotechnology-Asia
Volume: 2 Issue: 1 Year: 2012 Page: 2-10
Author(s): Bakhtiyor Rasulev,Marquita Watkins,Melissa Theodore,Joany Jackman,Jerzy Leszczynski

Tuning the Electronic Properties by Width and Length Modifications of Narrow- Diameter Carbon Nanotubes for Nanomedicine

Journal: Current Medicinal Chemistry
Volume: 19 Issue: 30 Year: 2012 Page: 5219-5225
Author(s): A. Poater,A.G. Saliner,L. Cavallo,M. Poch,M. Sola,A.P. Worth

Formation/Fate of Reactive Metabolites from General Anesthetics and A Comparison of Toxic and Non-Toxic Analogues: A DFT Study

Journal: Drug Metabolism Letters
Volume: 6 Issue: 4 Year: 2012 Page: 221-234
Author(s): Sonam Bhatia, Vaibhav A. Dixit, Harish Jangra, Prasad V. Bharatam

A DFT Study on the Mechanism of Samarium (II)-catalyzed Cyclopropanation Synthesis with α,β -unsaturated Carboxylic Acids, Alcohols and Amides

Journal: Current Organic Chemistry
Volume: 16 Issue: 16 Year: 2012 Page: 1934-1941
Author(s): Xinghui Zhang,Zhiyuan Geng,Yongcheng Wang,Dongmei Wang,Xiufang Hou

In Silico Methods Applied in Food Chemistry: A Short Review with Bitter and Mutagenic Compounds

Journal: Letters in Drug Design & Discovery
Volume: 9 Issue: 5 Year: 2012 Page: 527-534
Author(s): Luciana Scotti, Hamilton Ishiki, Marcelo J.P. Ferreira, Francisco J.B.M. Junior, Vicente de P. Emerenciano,Marcelo S. Silva, Marcus T. Scotti

Quantum Chemical Methods for Calculation of Non-Covalent Interactions in Biological Molecules

Journal: Current Physical Chemistry
Volume: 2 Issue: 4 Year: 2012 Page: 314-323
Author(s): Sarah Aldulaijan,James A. Platts

Induced Fit Docking (IFD) Study of the Solid State Structure of (2E)-1-(5- bromothiophen-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one â Fragment Based Design Approach for Human Aldose Reductase Inhibition

Journal: Letters in Drug Design & Discovery
Volume: 9 Issue: 8 Year: 2012 Page: 789-796
Author(s): Suresh B. Vepuri,H. C. Devarajegowda,S. Anbazhagan,Y. Rajendra Prasad

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