31 results on '"Amadei, Andrea"'
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2. Modeling the temperature dependence of the fluorescence properties of Indole in aqueous solution
3. Exploring the EU plastic value chain: A material flow analysis
4. Theoretical-computational modelling of the L-alanine CD spectrum in water
5. Modeling the EU plastic footprint: Exploring data sources and littering potential
6. Theoretical-computational modelling of the vibrational relaxation of small inorganic species in condensed phase
7. A review of monetary valuation in life cycle assessment: State of the art and future needs
8. IR spectroscopy of condensed phase systems: Can the environment induce vibrational mode coupling?
9. The self-association equilibria of doxorubicin at high concentration and ionic strength characterized by fluorescence spectroscopy and molecular dynamics simulations
10. On the nature of solvatochromic effect: The riboflavin absorption spectrum as a case study
11. Theoretical modeling of the absorption spectrum of aqueous riboflavin
12. Theoretical-computational characterization of the temperature-dependent folding thermodynamics of a [formula omitted]-hairpin peptide
13. Theoretical calculation of the pyrene emission properties in different solvents
14. A theoretical study on the spectral and electrochemical properties of Ferrocene in different solvents
15. Theoretical modeling of the spectroscopic absorption properties of luciferin and oxyluciferin: A critical comparison with recent experimental studies
16. Theoretical-computational modelling of infrared spectra in peptides and proteins: a new frontier for combined theoretical-experimental investigations
17. On the origin of IR spectral changes upon protein folding
18. What can we learn by comparing experimental and theoretical-computational X-ray scattering data?
19. The Kinetics of Ligand Migration in Crystallized Myoglobin as Revealed by Molecular Dynamics Simulations
20. Theoretical study of intramolecular charge transfer in π-conjugated oligomers
21. Theoretical Characterization of Carbon Monoxide Vibrational Spectrum in Sperm Whale Myoglobin Distal Pocket
22. On the importance of configurational sampling in theoretical calculation of electronic properties of complex molecular systems: Acetone in water
23. Characterization of liquid behaviour by means of local density fluctuations
24. Molecular Dynamics Simulation of Sperm Whale Myoglobin: Effects of Mutations and Trapped CO on the Structure and Dynamics of Cavities
25. Extended Molecular Dynamics Simulation of the Carbon Monoxide Migration in Sperm Whale Myoglobin
26. The Effect of Protein Conformational Flexibility on the Electronic Properties of a Chromophore
27. Structural rearrangements of the two domains of Azotobacter vinelandii rhodanese upon sulfane sulfur release: essential molecular dynamics, [formula omitted] NMR relaxation and deuterium exchange on the uniformly labeled protein
28. Molecular Dynamics Simulation of Protein Folding by Essential Dynamics Sampling: Folding Landscape of Horse Heart Cytochrome c
29. Molecular Dynamics Simulations and Vibrational Spectroscopy
30. Extension of the perturbed matrix method: application to a water molecule
31. The conformation of constitutive DNA interaction sites for eukaryotic DNA topoisomerase I on intrinsically curved DNAs
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