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Transition Path Theory from Biased Simulations

Autor: Bartolucci, G., Orioli, S., Faccioli, P.

Transition Path Theory (TPT) provides a rigorous framework to investigate the dynamics of rare thermally activated transitions. In this theory, a central role is played by the forward committor function q^+(x), which provides the ideal reaction coord

Externí odkaz: http://arxiv.org/abs/1807.06418

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Self Consistent Path Sampling: Making Accurate All-Atom Protein Folding Simulations Possible on Small Computer Clusters

Autor: Orioli, S., Beccara, S. A, Faccioli, P.

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

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