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pro vyhledávání: '"Rizzi , Andrea"'
The simulation of high-energy physics collision events is a key element for data analysis at present and future particle accelerators. The comparison of simulation predictions to data allows looking for rare deviations that can be due to new phenomen
Externí odkaz:
http://arxiv.org/abs/2402.13684
A variety of enhanced sampling methods predict multidimensional free energy landscapes associated with biological and other molecular processes as a function of a few selected collective variables (CVs). The accuracy of these methods is crucially dep
Externí odkaz:
http://arxiv.org/abs/2311.05571
Identifying a reduced set of collective variables is critical for understanding atomistic simulations and accelerating them through enhanced sampling techniques. Recently, several methods have been proposed to learn these variables directly from atom
Externí odkaz:
http://arxiv.org/abs/2305.19980
Publikováno v:
Proceedings of the National Academy of Sciences, 120(46), 2023
We present a new method to compute free energies at a quantum mechanical (QM) level of theory from molecular simulations using cheap reference potential energy functions, such as force fields. To overcome the poor overlap between the reference and ta
Externí odkaz:
http://arxiv.org/abs/2302.07683
Autor:
Vaselli, Francesco1,2 francesco.vaselli@cern.ch, Rizzi, Andrea1,3 andrea.rizzi@cern.ch, Cattafesta, Filippo1,3, Cicconofri, Gloria1,3
Publikováno v:
EPJ Web of Conferences. 5/6/2024, Vol. 295, p1-9. 9p.
Autor:
Rizzi, Andrea, Mollinga, Peter P.
Publikováno v:
In Political Geography August 2024 113
Targeted free energy perturbation revisited: Accurate free energies from mapped reference potentials
Publikováno v:
J. Phys. Chem. Lett. 12 (2021) 9449-9454
We present an approach that extends the theory of targeted free energy perturbation (TFEP) to calculate free energy differences and free energy surfaces at an accurate quantum mechanical level of theory from a cheaper reference potential. The converg
Externí odkaz:
http://arxiv.org/abs/2106.09295
Mastering the Game (MTG) provides an introduction to the video game industry and explains key business and legal issues to help video game developers understand the video game landscape in dealing with IP, regulatory (including marketing, privacy, ra