Search Result "AM1 semi-empirical method"

Conformation of Roxatidine Acetate Hydrochloride by 1H, 13C and 15N NMR and AM1 Calculations and Its Interaction with Model Membranes Studied by 31P NMR

Journal: Letters in Drug Design & Discovery
Volume: 1 Issue: 4 Year: 2004 Page: 387-395
Author(s): Errol V. Mathias, Savita Tauro, Evans C. Coutinho, Uma P. Halkar

Research Article

Atom-based and Pharmacophore-based 3D – QSAR Studies on Vitamin D Receptor (VDR)

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 21 Issue: 5 Year: 2018 Page: 329-343
Author(s): Selvaraman Nagamani,Chandrasekhar Kesavan,Karthikeyan Muthusamy

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

Use a Fluorescent Molecular Sensor for the Detection of Pesticides and Herbicides in Water

Journal: Current Analytical Chemistry
Volume: 5 Issue: 1 Year: 2009 Page: 48-52
Author(s): Francois Delattre, Francine Cazier, Fabrice Cazier, Alphonse Tine

Development of an AM1 “In Silico Tool Box” for Enantioselective Free Radical Chemistry of Chiral Non-Racemic Organostannanes and Organogermanes

Journal: Letters in Organic Chemistry
Volume: 5 Issue: 6 Year: 2008 Page: 407-416
Author(s): Victoria T. Perchyonok

Application of Artificial Neural Networks for the Prediction of Antitumor Activity of a Series of Acridinone Derivatives

Journal: Medicinal Chemistry
Volume: 8 Issue: 3 Year: 2012 Page: 309-319
Author(s): Marcin Koba

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

Research Article

Silicon Prismanes: Calculation and Comparison of Heats of Formation

Journal: Recent Innovations in Chemical Engineering
Volume: 15 Issue: 4 Year: 2022 Page: 247-260
Author(s): Elena A. Zauer,Alexander B. Ershov

Research Article

Harmony Search as a Powerful Tool for Feature Selection in QSPR Study of the Drugs Lipophilicity

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 20 Issue: 4 Year: 2017 Page: 321-327
Author(s): Behnoosh Bahadori,Morteza Atabati

Theoretical Investigation on PEDOT Polymeric Chain Structure through Dimeric Rotational Barrier

Journal: Current Physical Chemistry
Volume: 5 Issue: 4 Year: 2015 Page: 301-307
Author(s):

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