Rodriguez Garcia, Alejandro
Rodriguez Garcia, Alejandro
Scuola Internazionale Superiore di Studi Avanzati
A benchmark calculation for the fuzzy c-means clustering algorithm: initial memberships
2012-01-01 Rodriguez Garcia, Alejandro; Santos Tomas, M.; Rubio Martinez, Jaime
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 Rodriguez Garcia, Alejandro; Oliva, Carolina; Gonzalez, Miguel
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 Oliva, Carolina; Rodriguez Garcia, Alejandro; Gonzalez, Miguel; Yang, Wei
A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels
2015-01-01 Napolitano, Luisa Maria Rosaria; Bisha, Ina; De March, M; Marchesi, Arin; Arcangeletti, Manuel; Demitri, N; Mazzolini, Monica; Rodriguez, A; Magistrato, Alessandra; Onesti, Silvia Caterina Elvira; Laio, Alessandro; Torre, Vincent
An efficient algorithm to perform local concerted movements of a chain molecule
2015-01-01 Zamuner, S.; Rodriguez, Garcia. A.; Seno, F.; Trovato, A.
Assessment of the performance of cluster analysis grouping using pharmacophores as molecular descriptors
2005-01-01 Rodriguez Garcia, Alejandro; Tomas, Ms; Perez, Jj; Rubio Martinez, J.
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 Rodriguez Alex, A.; Laio, Alessandro
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 Rodriguez Garcia, Alejandro; Oliva, Carolina; Gonzalez, Miguel; van der Kamp, Marc; Mulholland Adrian, J.
Computational design of cyclic peptides for the customized oriented immobilization of globular proteins
2017-01-01 Soler, Miguel A; Rodriguez, Alex; Russo, Anna; Adedeji, Abimbola Feyisara; Dongmo Foumthuim, Cedrix J; Cantarutti, Cristina; Ambrosetti, Elena; Casalis, Loredana; Corazza, Alessandra; Scoles, Giacinto; Marasco, Daniela; Laio, Alessandro; Fortuna, Sara
Computational investigation of the conformational profile of the four stereomers of Ac-L-Pro-c3Phe-NHMe (c3Phe= 2,3-methanophenylalanine)
2009-01-01 Rodriguez Garcia, A.; Canto, J.; Corcho, F. J.; Perez, J. J.
Computational study of the free energy landscape of the miniprotein CLN025 in explicit and implicit solvent
2011-01-01 Rodriguez Garcia, Alejandro; Mokoema, Pol; Corcho, Francesc; Bisetty, Khrisna; Perez Juan, J.
Computing the Free Energy without Collective Variables
2018-01-01 Rodriguez, Alex; D'Errico, Maria; Facco, Elena; Laio, Alessandro
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 Sonti, Rajesh; Gowd Konkallu, Hanumae; Rao K. N., Shashanka; Ragothama, Srinivasarao; Rodriguez Garcia, Alejandro; Jesus Perez, Juan; Balaram, Padmanabhan
Conformational space search of Neuromedin C using replica exchange molecular dynamics and molecular dynamics
2011-01-01 Sharma, Parul; Singh, Parvesh; Bisetty, Krishna; Rodriguez Garcia, Alejandro; Perez Juan, J.
Designing High-Affinity Peptides for Organic Molecules by Explicit Solvent Molecular Dynamics
2015-01-01 Gladich, Ivan; Rodriguez, A.; Hong Enriquez, Rolando Pablo; Guida, Filomena; Berti, Federico; Laio, Alessandro
Estimating the intrinsic dimension of datasets by a minimal neighborhood information
2017-01-01 Facco, Elena; D'Errico, Maria; Rodriguez, Alex; Laio, Alessandro
Explicit Characterization of the Free-Energy Landscape of a Protein in the Space of All Its Cα Carbons
2020-01-01 Sormani, G.; Rodriguez, A.; Laio, A.
Further theoretical insight into the reaction mechanism of the hepatitis C NS3/NS4A serine protease
2015-01-01 Martinez-Gonzalez, J. A.; Rodriguez Garcia, A.; Puyuelo, M. P.; Gonzalez, M.; Martinez, R.