Search Result "4-Component calculations"


Synthesis of Phenanthrenol Derivatives Through Polar Diels-Alder Reactions Employing Nitronaphthalenes and (E)-1-(Trimethylsilyloxy)-1,3- butadiene. Theoretical Calculations

Journal: Letters in Organic Chemistry
Volume: 11 Issue: 5 Year: 2014 Page: 333-337
Author(s): María N. Kneeteman,Claudia D. Della Rosa,Carla M. Ormachea,Paula Giménez,Anna F. Lopez Baena,Pedro M.E. Mancini

Research Article

Application of QSAR Analysis and Different Quantum Chemical Calculation Methods in Activity Evaluation of Selected Fluoroquinolones

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 21 Issue: 7 Year: 2018 Page: 468-475
Author(s): Piotr Kawczak,Leszek Bober,Tomasz Bączek

Research Article

Stereospecific Synthesis of (4E,10Z)-4,10-Tetradecadienyl Acetate, the Major Sex Pheromone of Apple Leaf Miner Moth, Phyllonorycter ringoniella

Journal: Letters in Organic Chemistry
Volume: 18 Issue: 8 Year: 2021 Page: 588-593
Author(s): Ramchandra Awalekar,Kishor Jagadhane,Shams Usmani,Shilpa Salunkhe,Dattatray Jamale,Shankar Hangirgekar,Govind Kolekar,Prashant Anbhule

Computational Methods for Calculation of Ligand-Binding Affinity

Journal: Current Drug Targets
Volume: 9 Issue: 1 Year: 2008 Page: 1031-1039
Author(s): Walter Filgueira de Azevedo Jr., Raquel Dias

Opinion Article

Is it Necessary to Calculate Young’s Modulus in AFM Nanoindentation Experiments Regarding Biological Samples?

Journal: Micro and Nanosystems
Volume: 13 Issue: 1 Year: 2021 Page: 3-8
Author(s): Stylianos-Vasileios Kontomaris,Anna Malamou,Andreas Stylianou

The Chemometric Evaluation of Antitumor Activity of Novel Benzensulfonamide Derivatives Based on their Physiochemical Properties

Journal: Letters in Drug Design & Discovery
Volume: 9 Issue: 3 Year: 2012 Page: 288-294
Author(s): Mariusz Belka, Lucyna Konieczna, Piotr Kawczak, Tomasz Ciesielski, Jaroslaw Slawinski, Tomasz Baczek

Identification of HIV Inhibitors Guided by Free Energy Perturbation Calculations

Journal: Current Pharmaceutical Design
Volume: 18 Issue: 9 Year: 2012 Page: 1199-1216
Author(s): Orlando Acevedo, Zandrea Ambrose, Patrick T. Flaherty, Hadega Aamer, Prashi Jain, Somisetti V. Sambasivarao

Calculation Methods for the Enhancement of Pharmaceutical Properties in Small Molecules: Estimating the Cationic pKa

Journal: Current Pharmaceutical Design
Volume: 19 Issue: 2 Year: 2013 Page: 4310-4315
Author(s): Ann R. Hermone, Rick Gussio

open access plus

Optimizing the Structure of Tetracyanoplatinate (II): A Comparison of Relativistic Density Functional Theory Methods

Journal: Current Inorganic Chemistry (Discontinued)
Volume: 3 Issue: 3 Year: 2013 Page: 213-219
Author(s): Asmus O. Dohn,Klaus B. Moller,Stephan P. A. Sauer

Free Energy Calculations and Binding Analysis of Two Potential Anti- Influenza Drugs with Polymerase Basic Protein-2 (PB2)

Journal: Protein & Peptide Letters
Volume: 18 Issue: 1 Year: 2011 Page: 1002-1009
Author(s): Hui-Min Lv, Xiao-Li Guo, Ruo-Xu Gu, Dong-Qing Wei

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