Zobrazeno 1 - 10
of 60
pro vyhledávání: '"Luca De Vico"'
Publikováno v:
ACS Omega, Vol 9, Iss 5, Pp 5246-5254 (2024)
Externí odkaz:
https://doaj.org/article/132cf65e08f24422a516cb3abe951b6a
Autor:
Leonardo Barneschi, Emanuele Marsili, Laura Pedraza-González, Daniele Padula, Luca De Vico, Danil Kaliakin, Alejandro Blanco-González, Nicolas Ferré, Miquel Huix-Rotllant, Michael Filatov, Massimo Olivucci
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-9 (2022)
Arch-3 rhodopsin variants are common fluorescent reporters of neuronal activity. Here, the authors show with quantum chemical modelling that a set of these proteins reveals a direct proportionality between their observed fluorescence intensity and th
Externí odkaz:
https://doaj.org/article/8db7a882c81c4841b40e3170f489ada1
Autor:
Sidsel A. Bogh, Mats Simmermacher, Michael Westberg, Mikkel Bregnhøj, Martin Rosenberg, Luca De Vico, Manoel Veiga, Bo W. Laursen, Peter R. Ogilby, Stephan P. A. Sauer, Thomas Just Sørensen
Publikováno v:
ACS Omega, Vol 2, Iss 1, Pp 193-203 (2017)
Externí odkaz:
https://doaj.org/article/c97b1d6fde714e1c8566a65ec8fcda19
Publikováno v:
PeerJ, Vol 4, p e2698 (2016)
Benign prostatic hyperplasia is a common disease in men aged over 50 years old, with an incidence increasing to more than 80% over the age of 70, that is increasingly going to attract pharmaceutical interest. Within conventional therapies, such as α
Externí odkaz:
https://doaj.org/article/951208e39646425a8817277c3c29f5ac
Publikováno v:
PLoS ONE, Vol 9, Iss 5, p e95833 (2014)
HIV-1 protease represents an appealing system for directed enzyme re-design, since it has various different endogenous targets, a relatively simple structure and it is well studied. Recently Chaudhury and Gray (Structure (2009) 17: 1636-1648) publish
Externí odkaz:
https://doaj.org/article/e5e72c6fe5074f11a685360c2d3d5bb1
Autor:
Martin R. Hediger, Luca De Vico, Julie B. Rannes, Christian Jäckel, Werner Besenmatter, Allan Svendsen, Jan H. Jensen
Publikováno v:
PeerJ, Vol 1, p e145 (2013)
Our previously presented method for high throughput computational screening of mutant activity (Hediger et al., 2012) is benchmarked against experimentally measured amidase activity for 22 mutants of Candida antarctica lipase B (CalB). Using an appro
Externí odkaz:
https://doaj.org/article/9f0523c139a74fd5abf9b0e3f91f71b2
Publikováno v:
PeerJ, Vol 1, p e111 (2013)
We present a semi-empirical (PM6-based) computational method for systematically estimating the effect of all possible single mutants, within a certain radius of the active site, on the barrier height of an enzymatic reaction. The intent of this metho
Externí odkaz:
https://doaj.org/article/bd7c24ed354e437a977d4f074ca2d7c7
Publikováno v:
PLoS ONE, Vol 7, Iss 12, p e49849 (2012)
We present a fast computational method to efficiently screen enzyme activity. In the presented method, the effect of mutations on the barrier height of an enzyme-catalysed reaction can be computed within 24 hours on roughly 10 processors. The methodo
Externí odkaz:
https://doaj.org/article/40704339941b41f99d0c1933e5fc335c
Publikováno v:
PLoS ONE, Vol 7, Iss 10, p e45379 (2012)
We present a web interface which allows us to conveniently set up calculations based on the BioFET-SIM model. With the interface, the signal of a BioFET sensor can be calculated depending on its parameters, as well as the signal dependence on pH. As
Externí odkaz:
https://doaj.org/article/3f98976fe00d42d09d35a3fdc987205d
Autor:
Andy Kaiser, Razan E. Daoud, Francesco Aquilante, Oliver Kühn, Luca De Vico, Sergey I. Bokarev
Publikováno v:
Journal of Chemical Theory and Computation. 19:2918-2928
We present an implementation of the Frenkel exciton model into the OpenMolcas program package enabling calculations of collective electronic excited states of molecular aggregates based on a multiconfigurational wave function description of the indiv