Search Result "GAUSSIAN03"
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
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
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
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
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
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
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):