Zobrazeno 1 - 10
of 37
pro vyhledávání: '"Piero Altoè"'
Autor:
Artur Nenov, Piero Altoè, Oliver Weingart, Javier Segarra-Martí, Irina Dokukina, Marco Garavelli, Ivan Rivalta
Publikováno v:
Journal of Molecular Modeling
Journal of Molecular Modeling, 2018, 24 (9), pp.271. ⟨10.1007/s00894-018-3769-6⟩
Journal of Molecular Modeling, Springer Verlag (Germany), 2018, 24 (9), pp.271. ⟨10.1007/s00894-018-3769-6⟩
Journal of Molecular Modeling, 2018, 24 (9), pp.271. ⟨10.1007/s00894-018-3769-6⟩
Journal of Molecular Modeling, Springer Verlag (Germany), 2018, 24 (9), pp.271. ⟨10.1007/s00894-018-3769-6⟩
We present a new version of the simulation software COBRAMM, a program package interfacing widely known commercial and academic software for molecular modeling. It allows a problem-driven tailoring of computational chemistry simulations with effortle
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8a2c06d549aa52040791da5d8667601c
https://hal.science/hal-01889522
https://hal.science/hal-01889522
Autor:
Richard A. Mathies, Daniele Brida, Marco Garavelli, Philipp Kukura, Giulio Cerullo, Katelyn M. Spillane, G. Orlandi, Dario Polli, Gaia Tomasello, Piero Altoè, Oliver Weingart, Cristian Manzoni
Publikováno v:
Nature (Lond.) 467 (2010): 440–443. doi:10.1038/nature09346
info:cnr-pdr/source/autori:Polli, Dario; Altoe, Piero; Weingart, Oliver; Spillane, Katelyn M.; Manzoni, Cristian; Brida, Daniele; Tomasello, Gaia; Orlandi, Giorgio; Kukura, Philipp; Mathies, Richard A.;Garavelli, Marco; Cerullo, Giulio/titolo:Conical intersection dynamics of the primary photoisomerization event in vision/doi:10.1038%2Fnature09346/rivista:Nature (Lond.)/anno:2010/pagina_da:440/pagina_a:443/intervallo_pagine:440–443/volume:467
info:cnr-pdr/source/autori:Polli, Dario; Altoe, Piero; Weingart, Oliver; Spillane, Katelyn M.; Manzoni, Cristian; Brida, Daniele; Tomasello, Gaia; Orlandi, Giorgio; Kukura, Philipp; Mathies, Richard A.;Garavelli, Marco; Cerullo, Giulio/titolo:Conical intersection dynamics of the primary photoisomerization event in vision/doi:10.1038%2Fnature09346/rivista:Nature (Lond.)/anno:2010/pagina_da:440/pagina_a:443/intervallo_pagine:440–443/volume:467
The primary photochemical event in vision, isomerization of the 11-cis chromophore in rhodopsin to the all-trans form, is one of the fastest natural photochemical processes known, taking less than a millionth of a millionth of a second. The molecular
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16e976678e7c3afd88c21534f85845fc
https://doi.org/10.1038/nature09346
https://doi.org/10.1038/nature09346
Publikováno v:
HPCS
2016 International Conference on High Performance Computing & Simulation (HPCS)
2016 International Conference on High Performance Computing & Simulation (HPCS)
The push for energy-efficient and energy-proportional computing nodes, together with the increasing number of cores integrated in the same silicon die has lead to computing nodes with fine grained power management capabilities. To unleash the potenti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d2ca35c601b8db9ba0025b8e5ff21eac
https://doi.org/10.1109/hpcsim.2016.7568400
https://doi.org/10.1109/hpcsim.2016.7568400
Autor:
Giorgio Orlandi, Jyoti Rajput, Mordechai Sheves, Piero Altoè, Marco Garavelli, D. B. Rahbek, Lars H. Andersen, Amiram Hirshfeld
Publikováno v:
Rajput, J, Rahbek, D B, Andersen, L H, Hirshfeld, A, Sheves, M, Altoè, P, Orlandi, G & Garavelli, M 2010, ' Probing and Modeling the Absorption of Retinal Protein Chromophores in Vacuo ', Angewandte Chemie International Edition, vol. 49, no. 10, pp. 1790-1793 . https://doi.org/10.1002/anie.200905061
Probing and Modeling the Absorption of Retinal Protein Chromophores in Vacuo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::66cf982f26136eef96ecf81711355b50
https://doi.org/10.1002/ange.200905061
https://doi.org/10.1002/ange.200905061
Autor:
Wybren Jan Buma, Daniel Shaw, Natalia Haraszkiewicz, G. Orlandi, Piet G. Wiering, Sander Woutersen, Francesco Zerbetto, Albert M. Brouwer, Grzegorz Balkowski, Céline Frochot, Marco Garavelli, Piero Altoè, Francesco G. Gatti, David A. Leigh
Publikováno v:
Journal of the American Chemical Society
Journal of the American Chemical Society, American Chemical Society, 2008, 131, pp.104-117. ⟨10.1021/ja802531j⟩
Journal of the American Chemical Society, 131(1), 104-117. American Chemical Society
Journal of the American Chemical Society, American Chemical Society, 2008, 131, pp.104-117. ⟨10.1021/ja802531j⟩
Journal of the American Chemical Society, 131(1), 104-117. American Chemical Society
Fumaric and maleic amides are the photoactive units of an important and widely investigated class of photocontrollable rotaxanes as they trigger ring shuttling via a cis−trans photoisomerization. Here, ultrafast decay and photoinduced isomerization
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c93281e51ba6e4481bbb78936ee86693
https://doi.org/10.1021/ja802531j
https://doi.org/10.1021/ja802531j
Publikováno v:
Theoretical Chemistry Accounts. 118:219-240
In the last decade combined quantum mechanic/ molecular mechanic (QM/MM) methods have been applied to a large variety of chemical problems. This paper describes a new QM/MM implementation that acts as a flexible computational environment. Specificall
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::38049ccb4fa70e847fb61f634d66b415
https://doi.org/10.1007/s00214-007-0275-9
https://doi.org/10.1007/s00214-007-0275-9
Autor:
Andrea Bottoni, Domenico Spinelli, Marco Garavelli, M. Stenta, Roberta Galeazzi, Piero Altoè, Matteo Calvaresi
Publikováno v:
Journal of chemical theory and computation. 5(7)
A QM/MM investigation, based on a DFT(B3LYP)//Amber-ff99 potential, has been carried out to elucidate the mechanism of diaminopimelate epimerase. This enzyme catalyzes the reversible stereoconversion of one of the two stereocenters of diaminopimelate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::15139210061bf98a7386c33c777b4c60
https://pubmed.ncbi.nlm.nih.gov/26610016
https://pubmed.ncbi.nlm.nih.gov/26610016
Autor:
Irene Conti, Fernando Bernardi, Giorgio Orlandi, Fabrizia Negri, Piero Altoè, Marco Garavelli
Publikováno v:
Theoretical Chemistry Accounts. 117:1041-1059
In recent years, computational photochemistry has become a valid tool for the investigation of photophysical properties and photochemical reaction mechanisms in organic chromophores. Theoretical chemists can now adapt their tools to the subject under
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d6025998bc0ab39dcae96960550f315d
https://doi.org/10.1007/s00214-006-0219-9
https://doi.org/10.1007/s00214-006-0219-9
Publikováno v:
Journal of the American Chemical Society. 127:3952-3963
Vibrational activities in the Raman and resonance Raman spectra of the cationic, neutral, and anionic forms of 4'-hydroxybenzylidene-2,3-dimethyl-imidazolinone, a model compound for the green fluorescent protein chromophore, have been obtained from q
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8158c762191c8b496037df59f41cbaff
https://doi.org/10.1021/ja0451517
https://doi.org/10.1021/ja0451517
Autor:
Katelyn M. Spillane, Oliver Weingart, Daniele Brida, G. Cerullo, Marco Garavelli, Dario Polli, Philipp Kukura, Richard A. Mathies, Piero Altoè, Cristian Manzoni
Publikováno v:
Ultrafast Dynamics in Molecules, Nanostructures and Interfaces.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1891c939eaff66532276392b026053fe
https://doi.org/10.1142/9789814556927_0013
https://doi.org/10.1142/9789814556927_0013