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pro vyhledávání: '"Sega, M"'
Publikováno v:
In Measurement January 2025 242 Part A
Publikováno v:
In Measurement 15 June 2024 232
Akademický článek
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The understanding of water transport in graphene oxide (GO) membranes stands out as a major theoretical problem in graphene research. Notwithstanding the intense efforts devoted to the subject in the recent years, a consolidated picture of water tran
Externí odkaz:
http://arxiv.org/abs/1608.02098
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 present the results of a combined metadynamics-umbrella sampling investigation of the puckered conformers of pyranoses described using the gromos 45a4 force field. The free energy landscape of Cremer-Pople puckering coordinates has been calculated
Externí odkaz:
http://arxiv.org/abs/1001.3667
Autor:
Bazarenko, A. *, Sega, M.
Publikováno v:
In Journal of Molecular Liquids 1 December 2018 271:301-304
In bulk systems the calculation of the main thermodynamic quantities leads to the same expectation values in the thermodynamic limit, regardless of the choice of the statistical ensemble. Single linear molecules can be still regarded as statistical s
Externí odkaz:
http://arxiv.org/abs/0810.3407
This paper is devoted to the development of a theoretical and computational framework to efficiently sample the statistically significant thermally activated reaction pathways, in multi-dimensional systems obeying Langevin dynamics. We show how to ob
Externí odkaz:
http://arxiv.org/abs/0806.0236
We develop a theoretical approach to the protein folding problem based on out-of-equilibrium stochastic dynamics. Within this framework, the computational difficulties related to the existence of large time scale gaps in the protein folding problem a
Externí odkaz:
http://arxiv.org/abs/q-bio/0701028