Zobrazeno 1 - 10
of 65
pro vyhledávání: '"Beccara, S. A"'
We introduce a powerful iterative algorithm to compute protein folding pathways, with realistic all-atom force fields. Using the path integral formalism, we explicitly derive a modified Langevin equation which samples directly the ensemble of reactiv
Externí odkaz:
http://arxiv.org/abs/1705.02180
Publikováno v:
Phys. Rev. B 94, 014306 (2016)
We introduce a theoretical approach to study the quantum-dissipative dynamics of electronic excitations in macromolecules, which enables to perform calculations in large systems and cover long time intervals. All the parameters of the underlying micr
Externí odkaz:
http://arxiv.org/abs/1511.07802
We introduce a variational approximation to the microscopic dynamics of rare conformational transitions of macromolecules. Within this framework it is possible to simulate on a small computer cluster reactions as complex as protein folding, using sta
Externí odkaz:
http://arxiv.org/abs/1405.6104
We introduce an atomistic approach to the dissipative quantum dynamics of charged or neutral excitations propagating through macromolecular systems. Using the Feynman-Vernon path integral formalism, we analytically trace out from the density matrix t
Externí odkaz:
http://arxiv.org/abs/1304.5960
We investigate the folding mechanism of the WW domain Fip35 using a realistic atomistic force field by applying the Dominant Reaction Pathways (DRP) approach. We find evidence for the existence of two folding pathways, which differ by the order of fo
Externí odkaz:
http://arxiv.org/abs/1111.3518
The dominant reaction pathway (DRP) is a rigorous framework to microscopically compute the most probable trajectories, in non-equilibrium transitions. In the low-temperature regime, such dominant pathways encode the information about the reaction mec
Externí odkaz:
http://arxiv.org/abs/1012.3424
We study the role of quantum fluctuations of atomic nuclei in the real-time dynamics of non-equilibrium macro-molecular transitions. To this goal we introduce an extension of the Dominant Reaction Pathways (DRP) formalism, in which the quantum correc
Externí odkaz:
http://arxiv.org/abs/1012.3308
Using the Dominant Reaction Pathways method, we perform an ab-initio quantum-mechanical simulation of a conformational transition of a peptide chain. The method we propose makes it possible to investigate the out-of-equilibrium dynamics of these syst
Externí odkaz:
http://arxiv.org/abs/1007.5235
We introduce a framework to investigate ab-initio the dynamics of rare thermally activated reactions. The electronic degrees of freedom are described at the quantum-mechanical level in the Born-Oppenheimer approximation, while the nuclear degrees of
Externí odkaz:
http://arxiv.org/abs/0909.5381
Publikováno v:
Eur. Phys. J. A 35, 207 (2008)
We computed ground-state energies of calcium isotopes from 42Ca to 48Ca by means of the Auxiliary Field Diffusion Monte Carlo (AFDMC) method. Calculations were performed by replacing the 40Ca core with a mean-field self consistent potential computed
Externí odkaz:
http://arxiv.org/abs/nucl-th/0605064