Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Sergio Orlandini"'
Autor:
Serena Vittorio, Filippo Lunghini, Pietro Morerio, Davide Gadioli, Sergio Orlandini, Paulo Silva, Jan Martinovic, Alessandro Pedretti, Domenico Bonanni, Alessio Del Bue, Gianluca Palermo, Giulio Vistoli, Andrea R. Beccari
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 23, Iss , Pp 2141-2151 (2024)
Molecular docking is a widely used technique in drug discovery to predict the binding mode of a given ligand to its target. However, the identification of the near-native binding pose in docking experiments still represents a challenging task as the
Externí odkaz:
https://doaj.org/article/ccdbf80f896a465092452dc83d441d51
Autor:
Adriano Tiribocchi, Andrea Montessori, Giorgio Amati, Massimo Bernaschi, Fabio Bonaccorso, Sergio Orlandini, Sauro Succi, Marco Lauricella
Publikováno v:
The Journal of Chemical Physics. 158:104101
A GPU-accelerated version of the lattice Boltzmann method for efficient simulation of soft materials is introduced. Unlike standard approaches, this method reconstructs the distribution functions from available hydrodynamic variables (density, moment
Publikováno v:
Work Organisation and Psychosocial Factors.
Introduction The impact of psychosocial factors on work life and extra-work life is increasing. Globally, mental disorders, many of them chronic, will be the single most costly component in health. In 2010 the global cost of mental disorders was $2.5
Publikováno v:
Work Organisation and Psychosocial Factors.
Introduction As the World Health Organisation has noted, four chronic illnesses, cardiovascular, diabetes, cancer and respiratory illnesses, are responsible for more than 60% of the world’s deaths. We know that persons with these chronic illnesses
Publikováno v:
Work Organisation and Psychosocial Factors.
Introduction Smoking has been identified as a risk factor associated with increased morbidity and mortality. Is itself one of the most widespread addictions and one of the most social accepted. Methods We report results and experience of 18 years wor
Publikováno v:
1° Congresso della Divisione di Chimica Teorica e Computazionale della Società di Chimica Italiana, Pisa, 22-23 febbraio 2012
info:cnr-pdr/source/autori:Maria Rutigliano;Sergio Orlandini; Nico Sanna; Mario Cacciatore/congresso_nome:1° Congresso della Divisione di Chimica Teorica e Computazionale della Società di Chimica Italiana/congresso_luogo:Pisa/congresso_data:22-23 febbraio 2012/anno:2012/pagina_da:/pagina_a:/intervallo_pagine
info:cnr-pdr/source/autori:Maria Rutigliano;Sergio Orlandini; Nico Sanna; Mario Cacciatore/congresso_nome:1° Congresso della Divisione di Chimica Teorica e Computazionale della Società di Chimica Italiana/congresso_luogo:Pisa/congresso_data:22-23 febbraio 2012/anno:2012/pagina_da:/pagina_a:/intervallo_pagine
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=cnr_________::28d960dba4dafa52fb6996acddef6ce6
https://publications.cnr.it/doc/175618
https://publications.cnr.it/doc/175618
Publikováno v:
Physical Chemistry Chemical Physics
We present a method to study hydrodynamic phenomena from atomistic simulations. In statistical mechanics, these fields are computed as the ensemble average over the time dependent probability density function corresponding to the time evolution of an
Publikováno v:
Physical Review B. 83
We investigated the relative stability of the amorphous vs crystalline nanoparticles of size ranging between 0.8 and 1.8 nm. We found that, at variance from bulk systems, at low T small nanoparticles are amorphous and they undergo to an amorphous-to-
We review a dynamical approach to non-equilibrium MD (D-NEMD). We show how, using a proper simulation setup, is possible to treat interesting cases in which the initial condition is a stationary non-equilibrium state produced by a suitable dynamical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::507c2b71d6bc939f296c3aecfd97a7e2
http://arxiv.org/abs/1102.0146
http://arxiv.org/abs/1102.0146
Publikováno v:
Journal of Statistical Physics
We describe a combined Restrained MD/Parallel Tempering approach to study the difference in free energy as a function of a set of collective variables between two states in presence of metastabilities in the manifold orthogonal to the one spanned by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ffbf4b750d86a220df37811131bba20
http://hdl.handle.net/11573/950982
http://hdl.handle.net/11573/950982