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23 results on '"Leonardo Bruno Assis Oliveira"'

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1. 15N NMR Shifts of Eumelanin Building Blocks in Water: A Combined Quantum Mechanics/Statistical Mechanics Approach

4. Solvent effects on the spectroscopic properties of Damascone derivatives: A sequential Monte Carlo/Quantum Mechanics study

5. Elucidating NH2-I3V3A3G3K3-COOH and NH2-K3G3A3V3I3-COOH polypeptide membranes: A classical molecular dynamics study

6. Understanding the stability of polypeptide membranes in ionic liquids: a theoretical molecular dynamics study

7. 15N NMR Shifts of Eumelanin Building Blocks in Water: A Combined Quantum Mechanics/Statistical Mechanics Approach

8. Molecular dynamic simulations, GIAO-NMR and TD-DFT spectroscopy analyze for zwitterionic isoleucine (ILE)

9. Stability and Structural Analysis of A6R Polypeptide Nanosheets: A Theoretical Study Using the Classical Molecular Dynamics Simulation

10. The influence of flexibility on the spectroscopic properties for organic molecules in solution: A theoretical study applied to A3R polypeptide

11. Spectroscopic properties and solute–solvent structural analyses for ANR polypeptides in water solution: a sequential Monte Carlo/quantum mechanics (S-MC/QM) theoretical study

12. Solvent effects on the electrical and magnetic spectroscopic properties of azo-enaminone derivatives in methanol and in water

13. Preferential solvation and optical properties of eumelanin building blocks in binary mixture of methanol and water

14. Hydroxylic, sulfur-containing and amidic amino acids in water solution: Atomic charges parameters for computational modeling using molecular dynamics simulation and DFT calculations

15. TD-DFT absorption spectrum of (poly)threonine in water: A study combining molecular dynamics and quantum mechanics calculations

16. TD-DFT and GIAO-NMR spectroscopy studies for maltose and (α- and β)-glucose in water solution using S-MC/QM polarization methodology

17. On the calculation of magnetic properties of nucleic acids in liquid water with the sequential QM/MM method

18. GIAO⿿DFT isotropic magnetic shielding constants and spin⿿spin coupling of tartaric acid in water solution

19. Can CHARMM36 atomic charges described correctly the interaction between amino acid and water molecules by molecular dynamics simulations?

20. Design and analysis of polypeptide nanofiber using full atomistic Molecular Dynamic

21. Spectroscopic properties of vitamin E models in solution

22. A sequential MC/TD-DFT study of the solvatochromic shift of the pyridinium-N-phenoxide betaine dye in water using standard and long-range corrected functionals

23. Hydration effects on the electronic properties of eumelanin building blocks

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