Search Result "GAUSSIAN03"

Research Article

Effect of Polarization of Ligand Charges and Estimation of MM/GBSA Binding Free Energies of Some Pyrazolo[3,4-d]pyrimidine Inhibitors of Mycobacterium Tuberculosis in View of Experimental Results

Journal: Current Enzyme Inhibition
Volume: 13 Issue: 3 Year: 2017 Page: 216-225
Author(s): Bindesh Kumar Shukla,Umesh Yadava

Structural and Molecular Docking Studies of 4-Benzyl-3-[(1-methylpyrrol- 2-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one with Anticancer Activity

Journal: Medicinal Chemistry
Volume: 9 Issue: 3 Year: 2013 Page: 313-328
Author(s): Agnieszka A. Kaczor,Monika Pitucha,Zbigniew Karczmarzyk,Waldemar Wysocki,Jolanta Rzymowska,Dariusz Matosiuk

A Ligand-Based Virtual Screening Approach to Identify Small Molecules as hERG Channel Activators

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 18 Issue: 3 Year: 2015 Page: 269-280
Author(s): Elisa Giacomini,Rosa Buonfiglio,Matteo Masetti,Yuhong Wang,Gea-Ny Tseng,Marinella Roberti,Maurizio Recanatini

Research Article

Molecular Docking and Semi-Empirical Quantum Studies on Cholesterol with Cyclodextrins

Journal: Current Nutrition & Food Science
Volume: 14 Issue: 3 Year: 2018 Page: 204-210
Author(s): Boubaker Hosouna,Ashraf A.A. Abdusalam,Hassan Y. Aboul-Enein,Hebatallah A. Wagdy

Towards an Understanding on the Role of Precursor in the Synthesis of ZnS Nanostructures

Journal: Current Physical Chemistry
Volume: 3 Issue: 4 Year: 2013 Page: 378-385
Author(s): Felipe A. La Porta,Mateus M. Ferrer,Yuri V. B. de Santana,Cristiane W. Raubach,Valéria M. Longo,Júlio R. Sambrano,Elson Longo,Juan Andrés,Máximo S. Li,José A. Varela

Influence of Different Substituents on Anion Binding Ability in Aromatic Hydroxyl Group Derivatives: Experiment and Theory

Journal: Current Analytical Chemistry
Volume: 8 Issue: 3 Year: 2012 Page: 392-399
Author(s): X. Shang,Y. Hao,Yi. Wang,J. Han,Y. Zhai,S. Jia,J. Zhang,X. Xu

Research Article

Molecular Dynamics Simulation and DFT Study to Predict the Refractive Index of Intermediates in the Paal-Knorr Pyrrole Synthesis

Journal: Letters in Organic Chemistry
Volume: 14 Issue: 2 Year: 2017 Page: 120-127
Author(s): Mohsen Sargolzaei,Esmaiel Soleimani,Mahdi Afshar

Research Article

Improvement of the Optoelectronic Properties of Organic Molecules for Nanoelectronics and Solar Cells Applications: via DFT-B3LYP Investigations

Journal: Current Physical Chemistry
Volume: 7 Issue: 1 Year: 2017 Page: 39-46
Author(s): Fouad Nimr Ajeel,Alaa Mohsin Khuodhair,Samir Mahdi AbdulAlmohsin

Induced Circular Dichroism and Conformational Analysis of 2,2- Binaphthyl Esters Derived from Primary Alcohols Possessing a Stereogenic Center in the β-Position

Journal: Letters in Organic Chemistry
Volume: 6 Issue: 2 Year: 2009 Page: 120-125
Author(s): Shinzo Hosoi, Takeyuki Tanaka, Ichiro Takahashi, Akiyo Sakushima, Yukiteru Katsumoto

Research Article

Synthesis of New Zirconium (IV) Schiff-base Complexes: Spectral, Theoretical,and Molecular Docking Studies

Journal: Current Indian Science
Volume: 1 Issue: 1 Year: 2023 Page: 1-10
Author(s):

Previous   Next

Go To   Results 1 - 1 of 36

Apply Filters

Volume Years
Article Type
    Publication Title
    Subject Title

Content Type


© 2025 Bentham Science Publishers | Privacy Policy