RODRIGUEZ GARCIA, ALEJANDRO
RODRIGUEZ GARCIA, ALEJANDRO
Dipartimento di Matematica, Informatica e Geoscienze
Settore FIS/07 - Fisica Applicata(Beni Culturali, Ambientali, Biol.e Medicin)
Ricercatori a tempo determinato
A benchmark calculation for the fuzzy c-means clustering algorithm: initial memberships
2012-01-01
A comparative QM/MM study of the reaction mechanism of the Hepatitis C virus NS3/NS4A protease with the three main natural substrates NS5A/5B, NS4B/5A and NS4A/4B
2010-01-01
A quantum mechanics/molecular mechanics study of the reaction mechanism of the hepatitis C virus NS3 protease with the NS5A/5B substrate
2007-01-01
A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels
2015-01-01
An efficient algorithm to perform local concerted movements of a chain molecule
2015-01-01
Assessment of the performance of cluster analysis grouping using pharmacophores as molecular descriptors
2005-01-01
Automatic topography of high-dimensional data sets by non-parametric density peak clustering
2021-01-01 D'Errico, M.; Facco, E.; Laio, A.; Rodriguez Garcia, A.
Candidate Binding Sites for Allosteric Inhibition of the SARS-CoV-2 Main Protease from the Analysis of Large-Scale Molecular Dynamics Simulations
2021-01-01 Carli, M.; Sormani, G.; Rodriguez Garcia, A.; Laio, A.
Clustering by fast search-and-find of density peaks
2014-01-01
Comparison of different quantum mechanical/molecular mechanics boundary treatments in the reaction of the hepatitis C virus NS3 protease with the NS5A/5B substrate
2007-01-01
Complexity of spin configuration dynamics due to unitary evolution and periodic projective measurements
2023-01-01 Casagrande, Heitor P.; Xing, Bo; Dalmonte, Marcello; Rodriguez Garcia, Alejandro; Balachandran, Vinitha; Poletti, Dario
Computational Evolution Protocol for Peptide Design
2022-01-01 Ochoa, Rodrigo; Soler, Miguel A.; Gladich, Ivan; Battisti, Anna; Minovski, Nikola; RODRIGUEZ GARCIA, Alejandro; Fortuna, Sara; Cossio, Pilar; Laio, Alessandro
Computational investigation of the conformational profile of the four stereomers of Ac-L-Pro-c3Phe-NHMe (c3Phe= 2,3-methanophenylalanine)
2009-01-01
Computational study of the free energy landscape of the miniprotein CLN025 in explicit and implicit solvent
2011-01-01
Computing the Free Energy without Collective Variables
2018-01-01
Conformational Diversity in Contryphans from Conus Venom: cis-trans Isomerisation and Aromatic/Proline Interactions in the 23-Membered Ring of a 7-Residue Peptide Disulfide Loop
2013-01-01
Conformational space search of Neuromedin C using replica exchange molecular dynamics and molecular dynamics
2011-01-01
DADApy: Distance-based analysis of data-manifolds in Python
2022-01-01 Glielmo, Aldo; Macocco, Iuri; Doimo, Diego; Carli, Matteo; Zeni, Claudio; Wild, Romina; D'Errico, Maria; Rodriguez, Alejandro; Laio, Alessandro
Data symmetries and Learning in fully connected neural networks
2023-01-01 Anselmi, Fabio; Manzoni, Luca; D'Onofrio, Alberto; Rodriguez, Alex; Caravagna, Giulio; Bortolussi, Luca; Cairoli, Francesca
Data-driven discovery of statistically relevant information in quantum simulators
2024-01-01 Verdel, R.; Vitale, V.; Panda, R. K.; Donkor, E. D.; Rodriguez Garcia, A.; Lannig, S.; Deller, Y.; Strobel, H.; Oberthaler, M. K.; Dalmonte, M.