Zobrazeno 1 - 10
of 162
pro vyhledávání: '"Antonino Polimeno"'
Publikováno v:
Molecules, Vol 26, Iss 9, p 2418 (2021)
A framework for the stochastic description of relaxation processes in flexible macromolecules including dissipative effects has been recently introduced, starting from an atomistic view, describing the joint relaxation of internal coordinates and glo
Externí odkaz:
https://doaj.org/article/4518101ae38e4c4f8d920c5fc2b826ae
Publikováno v:
Physical Chemistry Chemical Physics. 25:14822-14835
The scaled roto-diffusion tensor that includes dissipative and energetic properties of a molecule introduced here describes molecular local and global flexibility allowing a rigorous hierarchical selection of the relevant dynamics.
Autor:
Mauro Sambi, Antonino Polimeno, Enrico Bernardo, Manuele Dabalà, Silvia Gross, Maria Cristina Lavagnolo, Franco Bonollo, Gabriella Salviulo
Publikováno v:
Chemistry – A European Journal. 27:6676-6695
Circular economy is considered a new chance to build a more sustainable world from both the social and the economic point of view. In this Essay, the possible contribution of inorganic chemistry towards a smooth transition to circularity in inorganic
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(12)
We estimate the kinetic constants of a series of archetypal S
We present a multiscale, parameter-free approach to the estimation of a series of archetypal SN2 substitutions of halides in halomethane.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::def44dfe188f38d2585de46aa015ce3d
http://hdl.handle.net/11577/3428352
http://hdl.handle.net/11577/3428352
Publikováno v:
Molecules, Vol 26, Iss 2418, p 2418 (2021)
Molecules
Volume 26
Issue 9
Molecules
Volume 26
Issue 9
A framework for the stochastic description of relaxation processes in flexible macromolecules including dissipative effects has been recently introduced, starting from an atomistic view, describing the joint relaxation of internal coordinates and glo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c7c86ab4cb5b822ee74936aac38c0781
http://hdl.handle.net/11577/3411738
http://hdl.handle.net/11577/3411738
Publikováno v:
Physical chemistry chemical physics : PCCP. 22(6)
We propose an approach to the evaluation of kinetic rates of elementary chemical reactions within Kramers' theory based on the definition of the reaction coordinate as a linear combination of natural, pseudo Z-matrix, internal coordinates of the syst
Publikováno v:
The Journal of chemical physics. 152(3)
The molecular dynamics (MD) computer simulation technique is powerful for the investigation of conformational equilibrium properties of biomolecules. In particular, free energy surfaces of the torsion angles (those degrees of freedom from which the g
We propose an approach to the evaluation of kinetic rates of elementary chemical reactions within Kramers' theory based on the definition of the reaction coordinate as a linear combination of natural, pseudo Z-matrix, internal coordinates of the syst
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::720298f8cbcc2a5efa7d6e796e7692b5
http://hdl.handle.net/11577/3326780
http://hdl.handle.net/11577/3326780
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2016, 13 (1), pp.309-319. ⟨10.1021/acs.jctc.6b00702⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2016, 13 (1), pp.309-319. ⟨10.1021/acs.jctc.6b00702⟩
Journal of Chemical Theory and Computation, 2016, 13 (1), pp.309-319. ⟨10.1021/acs.jctc.6b00702⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2016, 13 (1), pp.309-319. ⟨10.1021/acs.jctc.6b00702⟩
International audience; In this article, we present a clustering method of atoms in proteins based on the analysis of the correlation times of interatomic distance correlation functions computed from MD simulations. The goal is to provide a coarse gr