Sfoglia per Autore
Polarization effects and charge transfer in the KcsA Potassium Channel
2006-01-01 Bucher, D; Guidoni, Leonardo; Raugei, S; DAL PERARO, M; Rothlisberger, U; Carloni, P; AND KLEIN, M.
Protonation state of the chromophore in the photoactive yellow protein
2007-01-01 Leenders, E. J. M.; Guidoni, Leonardo; Vreede, J; Rothlisberger, U; Bolhuis, P. G.; Meijer, E. J.
The protonation state of the Glu-71/Asp-80 residues in the KcsA Potassium Channel. A first principles QM/MM Molecular Dynamics Study
2007-01-01 Bucher, D; Guidoni, Leonardo; AND ROTHLISBERGER, U.
Copper binding sites in the C-terminal domain of mouse prion protein: a hybrid (QM/MM) molecular dynamics study
2008-01-01 Colombo, M. C.; Vandevondele, J; Laio, A; Guidoni, Leonardo; Rothlisberger, U.
Dissecting the Hydrogen Bond: A Quantum Monte Carlo Approach
2008-01-01 Sterpone, F; Spanu, L; Ferraro, L; Sorella, S; Guidoni, Leonardo
Developing Improved Charge Sets for the Modeling of the KcsA K+ Channel Using QM/MM Electrostatic Potential
2009-01-01 D., Bucher; Guidoni, Leonardo; P., Maurer; U., Röthlisberger
Chemical and protein shifts in the spectrum of the photoactive yellow protein: a time-dependent density functional theory/molecular mechanics study
2009-01-01 E. M., Gonzalez; Guidoni, Leonardo; C., Molteni
Overcoming the Inadequacy of X-ray Powder Diffraction in Reliable Hydrogen Location with the Aid of First Principles Calculations: Crystal Structure Determination of Orotaldehyde Monohydrate
2009-01-01 Guidoni, Leonardo; Gontrani, L; Bencivenni, L; Sadun, C; AND BALLIRANO, P.
Hydration Structure of the Quaternary Ammonium Cations
2010-01-01 WOJTEK IWO, Babiaczyk; Sara, Bonella; Guidoni, Leonardo; AND GIOVANNI, Ciccotti
Coordination numbers of K+ and Na+ ions inside the selectivity filter of the KcsA potassium channel: Insights from first principles molecular dynamics
2010-01-01 D., Bucher; Guidoni, Leonardo; P., Carloni; U., Röthlisberger
On the hydration properties of the bromide aqua ion: the interplay of first principle and classical Molecular Dynamics, and X-ray absorption spectroscopy
2010-01-01 P., D'Angelo; V., Migliorati; Guidoni, Leonardo
Protonation States in a Cobalt-Oxide Catalyst for Water Oxidation: Fine Comparison of Ab Initio Molecular Dynamics and X-ray Absorption Spectroscopy Results
2011-01-01 Mattioli, G; Risch, M; Amore Bonapasta, A; Dau, H; Guidoni, Leonardo
Environmental Effects on Vibrational Properties of Carotenoids: Experiments and Calculations on Peridinin
2011-01-01 Bovi, D; Mezzetti, A; Vuilleumier, R; Gaigeot, M. P.; Chazallon, B; Spezia, R; Guidoni, Leonardo
Many-body study of the photoisomerization of the minimal model of the retinal protonated Schiff base
2011-01-01 Mosca Conte, A; Guidoni, Leonardo; Del Sole, R; Pulci, O.
Bathochromic Shift in Green Fluorescent Protein: A Puzzle for QM/MM Approaches
2012-01-01 Filippi, Claudia; Buda, Francesco; Guidoni, Leonardo; Sinicropi, Adalgisa
Quantum Monte Carlo study of the Retinal Minimal Model C5H6NH+2
2012-01-01 Coccia, Emanuele; Guidoni, Leonardo
Magnetic coupling constants and vibrational frequencies by extended broken symmetry approach with hybrid functionals.
2012-01-01 Bovi, D; Guidoni, Leonardo
Reaction pathways by Quantum Monte Carlo: insight on the torsion barrier of 1,3-butadiene, and the conrotatory ring opening of cyclobutene
2012-01-01 Barborini, M; Guidoni, Leonardo
Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene
2012-01-01 Barborini, Matteo; Sorella, S; Guidoni, Leonardo
Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne
2012-01-01 Coccia, E; Chernomor, O; Barborini, Matteo; Sorella, S; Guidoni, Leonardo
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