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12 results on '"Amadei, Andrea"'

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1. Computational Modeling of the Thermodynamics of the Mesophilic and Thermophilic Mutants of Trp-Cage Miniprotein

3. A DFT study of Low-Lying Singlet Excited States of the all-trans Peridinin in vacuo

4. Molecular dynamics simulations with electronic degrees of freedom. Does the protein essential motions influence the absorption spectra of a chromophore ?

5. A first-principle method to model perturbed electronic wavefunctions : the effect of an external homogeneous electric field

6. Theoretical models for fluid thermodynamics based on the quasi-Gaussian entropy theory

7. Modeling amino-acid side chain infrared spectra: the case of carboxylic residues

8. Flexible and Comprehensive Implementation of MD-PMM Approach in a General and Robust Code

9. Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory

10. Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties

11. Photoexcitation and relaxation kinetics of molecular systems in solution: Towards a complete: In silico model

12. Essential dynamics for the study of microstructures in liquids

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