Results 231 to 240 of about 21,527 (243)

Computational prediction of bioactivity scores and chemical reactivity properties of the Parasin I therapeutic peptide of marine origin through the calculation of global and local conceptual DFT descriptors

Theoretical Chemistry Accounts, 2019
Eight density functionals, CAM-B3LYP, $$\hbox {LC-}\omega \hbox {PBE}$$ , M11, MN12SX, N12SX, $$\omega \hbox {B97}$$
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
openaire   +1 more source

DFT Analysis and in Silico Exploration of Drug-Likeness, Toxicity Prediction, Bioactivity Score, and Chemical Reactivity Properties of the Urolithins

Journal of Biomolecular Structure and Dynamics, 2023
Yousif Hussein Azeez, Yousif Taha Hussein   +1 more
exaly  

Experimental Raman, FTIR and UV-Vis Spectra, DFT Studies of Molecular Structures and Barrier Heights, Thermodynamic Functions and Bioactivity of Kaempferol

Journal of Molecular Structure, 2022
Bhoopendra Yadav, Rohit Kumar Yadav, R A Yadav   +2 more
exaly  

Biocompatibility Pathways and Mechanisms for Bioactive Materials: The Bioactivity Zone

Bioactive Materials, 2022
David Williams
exaly  

Conceptual Density Functional Theory Study of the Chemical Reactivity Properties and Bioactivity Scores of the Leu-Enkephalin Opioid Peptide Neurotransmitter

Computational Molecular Bioscience, 2019
Norma Flores-Holguín, Daniel Glossman-Mitnik, Juan Frau   +2 more
exaly  

Bioactivity-Based Molecular Networking for the Discovery of Drug Leads in Natural Product Bioassay-Guided Fractionation

Journal of Natural Products, 2018
Ricardo da Silva, Louis-Félix Nothias, Mingxun Wang   +2 more
exaly  

Computational Study of the Chemical Reactivity and Bioactivity Rates of Marine Peptides Hemiasterlin and Its a and B Derivatives Used in the Cancer Treatment Through Conceptual Density Functional Theory

Computational Molecular Bioscience, 2019
Norma Flores-Holguín, Daniel Glossman-Mitnik, Juan Frau   +2 more
exaly  

Can Bioactivity Be Tested in Vitro With SBF Solution?

Biomaterials, 2009
Marc Bohner
exaly  

Fucoidan: Structure and Bioactivity

Molecules, 2008
Ruixiang Zhao
exaly  

Bioactivity of Anethum graveolens – An in Silico Approach

2022
exaly