Sfoglia per Autore
Are structural biases at protein termini a signature of vectorial folding?
2006-01-01 Laio, Alessandro; Micheletti, Cristian
Stability and structure of oligomers of the Alzheimer peptide A beta(16-22): From the dimer to the 32-mer
2006-01-01 Rohrig, U. F.; Laio, A.; Tantalo, N.; Parrinello, M.; Petronzio, R.
A QUICKSTEP-based quantum mechanics molecular mechanics approach for silica
2006-01-01 Zipoli, F.; Laino, T.; Laio, A.; Bernasconi, M.; Parrinello, M.
A comparative theoretical study of dipeptide solvation in water
2006-01-01 Hugosson, H. W.; Laio, A.; Maurer, P.; Rothlisberger, U.
Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics
2006-01-01 Raiteri, P; Laio, Alessandro; Gervasio, Fl; Micheletti, Cristian; Parrinello, M.
PHYS 410-Beta-hairpin folding with parallel-tempering and metadynamics
2007-01-01 Bussi, G.; Gervasio, F. L.; Laio, A.; Parrinello, M.
"Site binding" of Ca2+ ions to polyacrylates in water: A molecular dynamics study of coiling and aggregation
2007-01-01 Bulo, R. E.; Donadio, D.; Laio, A.; Molnar, F.; Rieger, J.; Parrinello, M.
Automated parametrization of biomolecular force fields from quantum mechanics/molecular mechanics (QM/MM) simulations through force matching
2007-01-01 Maurer, P.; Laio, A.; Hugosson, H. W.; Colombo, M. C.; Rothlisberger, U.
A bias-exchange approach to protein folding
2007-01-01 Piana, S.; Laio, A.
Free energy ab initio metadynamics: A new tool for the theoretical study of organometallic reactivity? Example of the C-C and C-H reductive eliminations from platinum(IV) complexes
2007-01-01 Michel, C.; Laio, A.; Mohamed, F.; Krack, M.; Parrinello, M.; Milet, A.
The conformational free energy landscape of beta-D-glucopyranose. implications for substrate preactivation in beta-glucoside hydrolases
2008-01-01 Biarnes, X.; Ardevol, A.; Planas, A.; Rovira, C.; Laio, A.; Parrinello, M.
Advillin Folding Takes Place on a Hypersurface of Small Dimensionality
2008-01-01 Piana Agostinetti, Stefano; Laio, A.
Predicting the effect of a point mutation on a protein fold: The villin and advillin headpieces and their Pro62Ala mutants
2008-01-01 S., Piana; Laio, Alessandro; F., Marinelli; Troys, ; VAN D., Bourry; C., Ampe; Jc, Martins
Optimal Langevin modeling of out-of-equilibrium molecular dynamics simulations
2008-01-01 Micheletti, C.; Bussi, G.; Laio, A.
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.; Van Doorslaer, S.; Laio, A.; Guidoni, L.; Rothlisberger, U.
Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
2008-01-01 Laio, Alessandro; Fl, Gervasio
Vacancy-vacancy interaction and oxygen diffusion in stabilized cubic ZrO2 from first principles
2008-01-01 Pietrucci, F.; Bernasconi, M.; Laio, A.; Parrinello, M.
Substrate Binding Mechanism of HIV-1 Protease from Explicit-Solvent Atomistic Simulations
2009-01-01 Pietrucci, F.; Marinelli, F.; Caroloni, P.; Laio, A.
The Energy Gap as a Universal Reaction Coordinate for the Simulation of Chemical Reactions
2009-01-01 Mones, L.; Kulhanek, P.; Simon, I.; Laio, A.; Fuxreiter, M.
A Collective Variable for the Efficient Exploration of Protein Beta-Sheet Structures: Application to SH3 and GB1
2009-01-01 Pietrucci, F.; Laio, A.
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