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ORCIDJulio Caballero
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2020 – today
- 2024
[j23]José Luis Velázquez-Libera
, Julio Caballero, Jans H. Alzate-Morales, Jose Javier Ruiz-Pernía, Iñaki Tuñón:
Understanding the Interactions of Ubiquitin-Specific Protease 7 with Its Substrates through Molecular Dynamics Simulations: Insights into the Role of Its C-Terminal Domains in Substrate Recognition. J. Chem. Inf. Model. 64(10): 4134-4148 (2024)- 2022
- [j22]Daniel Platero-Rochart, Roy González-Alemán, Erix Wiliam Hernández-Rodríguez, Fabrice Leclerc, Julio Caballero, Luis Alberto Montero-Cabrera:
RCDPeaks: memory-efficient density peaks clustering of long molecular dynamics. Bioinform. 38(7): 1863-1869 (2022) - [j21]Roy González-Alemán, Daniel Platero-Rochart, Alejandro Rodríguez-Serradet, Erix Wiliam Hernández-Rodríguez, Julio Caballero, Fabrice Leclerc, Luis Alberto Montero-Cabrera:
MDSCAN: RMSD-based HDBSCAN clustering of long molecular dynamics. Bioinform. 38(23): 5191-5198 (2022) - 2021
- [j20]Roy González-Alemán, Daniel Platero-Rochart, David Hernández-Castillo, Erix Wiliam Hernández-Rodríguez, Julio Caballero, Fabrice Leclerc, Luis Alberto Montero-Cabrera:
BitQT: a graph-based approach to the quality threshold clustering of molecular dynamics. Bioinform. 38(1): 73-79 (2021) - [j19]Francisco Adasme-Carreño, Julio Caballero, Joel Ireta:
PSIQUE: Protein Secondary Structure Identification on the Basis of Quaternions and Electronic Structure Calculations. J. Chem. Inf. Model. 61(4): 1789-1800 (2021) - 2020
- [j18]José Luis Velázquez-Libera, Fabio Durán-Verdugo, Alejandro Valdés-Jiménez, Gabriel Núñez-Vivanco, Julio Caballero:
LigRMSD: a web server for automatic structure matching and RMSD calculations among identical and similar compounds in protein-ligand docking. Bioinform. 36(9): 2912-2914 (2020) - [j17]Erix Wiliam Hernández-Rodríguez, Andrés M. Escorcia, Marc van der Kamp, Ana Lilian Montero-Alejo, Julio Caballero:
Multi-scale simulation reveals that an amino acid substitution increases photosensitizing reaction inputs in Rhodopsins. J. Comput. Chem. 41(26): 2278-2295 (2020) - [j16]Roy González-Alemán, David Hernández-Castillo, Alejandro Rodríguez-Serradet, Julio Caballero, Erix Wiliam Hernández-Rodríguez, Luis Alberto Montero-Cabrera:
BitClust: Fast Geometrical Clustering of Long Molecular Dynamics Simulations. J. Chem. Inf. Model. 60(2): 444-448 (2020) - [j15]Roy González-Alemán, David Hernández-Castillo, Julio Caballero, Luis Alberto Montero-Cabrera:
Quality Threshold Clustering of Molecular Dynamics: A Word of Caution. J. Chem. Inf. Model. 60(2): 467-472 (2020) - [j14]Giacomo Rossino, Ivana Orellana, Julio Caballero, Dirk Schepmann, Bernhard Wünsch, Marta Rui, Daniela Rossi, Mariela González-Avendaño, Simona Collina, Ariela Vergara Jaque:
New Insights into the Opening of the Occluded Ligand-Binding Pocket of Sigma1 Receptor: Binding of a Novel Bivalent RC-33 Derivative. J. Chem. Inf. Model. 60(2): 756-765 (2020) - [j13]Florencia Klein, Daniela Cáceres, Mónica A. Carrasco, Juan Carlos Tapia, Julio Caballero, Jans H. Alzate-Morales, Sergio Pantano:
Coarse-Grained Parameters for Divalent Cations within the SIRAH Force Field. J. Chem. Inf. Model. 60(8): 3935-3943 (2020)
2010 – 2019
- 2018
- [j12]Julio Caballero, Alejandro Morales-Bayuelo, Carlos Navarro-Retamal:
Mycobacterium tuberculosis serine/threonine protein kinases: structural information for the design of their specific ATP-competitive inhibitors. J. Comput. Aided Mol. Des. 32(12): 1315-1336 (2018) - [j11]Karel Mena-Ulecia, Fabian Gonzalez-Norambuena, Ariela Vergara Jaque, Horacio Poblete, William Tiznado, Julio Caballero:
Study of the affinity between the protein kinase PKA and homoarginine-containing peptides derived from kemptide: Free energy perturbation (FEP) calculations. J. Comput. Chem. 39(16): 986-992 (2018) - 2016
- [j10]Rajni K. Sharma, Marlene Espinoza-Moraga, Horacio Poblete, Ross G. Douglas, Edward D. Sturrock, Julio Caballero, Kelly Chibale:
The Dynamic Nonprime Binding of Sampatrilat to the C-Domain of Angiotensin-Converting Enzyme. J. Chem. Inf. Model. 56(12): 2486-2494 (2016) - 2013
- [j9]Marlene Espinoza-Moraga, Nicholas M. Njuguna, Grace Mugumbate, Julio Caballero, Kelly Chibale:
In silico Comparison of Antimycobacterial Natural Products with Known Antituberculosis Drugs. J. Chem. Inf. Model. 53(3): 649-660 (2013) - 2011
- [j8]Julio Caballero, Miguel Quiliano, Jans H. Alzate-Morales, Mirko Zimic, Eric Deharo:
Docking and quantitative structure-activity relationship studies for 3-fluoro-4-(pyrrolo[2, 1-f][1, 2, 4]triazin-4-yloxy)aniline, 3-fluoro-4-(1H-pyrrolo[2, 3-b]pyridin-4-yloxy)aniline, and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine derivatives as c-Met kinase inhibitors. J. Comput. Aided Mol. Des. 25(4): 349-369 (2011) - [j7]Julio Caballero, Jans H. Alzate-Morales, Ariela Vergara Jaque:
Investigation of the Differences in Activity between Hydroxycycloalkyl N1 Substituted Pyrazole Derivatives As Inhibitors of B-Raf Kinase by Using Docking, Molecular Dynamics, QM/MM, and Fragment-Based De Novo Design: Study of Binding Mode of Diastereomer Compounds. J. Chem. Inf. Model. 51(11): 2920-2931 (2011) - 2010
- [j6]Jans H. Alzate-Morales, Julio Caballero:
Computational Study of the Interactions between Guanine Derivatives and Cyclin-Dependent Kinase 2 (CDK2) by CoMFA and QM/MM. J. Chem. Inf. Model. 50(1): 110-122 (2010) - [j5]Jans H. Alzate-Morales, Ariela Vergara Jaque, Julio Caballero:
Computational Study on the Interaction of N1 Substituted Pyrazole Derivatives with B-Raf Kinase: An Unusual Water Wire Hydrogen-Bond Network and Novel Interactions at the Entrance of the Active Site. J. Chem. Inf. Model. 50(6): 1101-1112 (2010)
2000 – 2009
- 2009
- [j4]Jans H. Alzate-Morales, Julio Caballero, Ariela Vergara Jaque, Fernando D. González Nilo:
Insights into the Structural Basis of N2 and O6 Substituted Guanine Derivatives as Cyclin-Dependent Kinase 2 (CDK2) Inhibitors: Prediction of the Binding Modes and Potency of the inhibitors by Docking and ONIOM Calculations. J. Chem. Inf. Model. 49(4): 886-899 (2009) - 2006
- [j3]Julio Caballero, Leyden Fernández, José Ignacio Abreu, Michael Fernández:
Amino Acid Sequence Autocorrelation Vectors and Ensembles of Bayesian-Regularized Genetic Neural Networks for Prediction of Conformational Stability of Human Lysozyme Mutants. J. Chem. Inf. Model. 46(3): 1255-1268 (2006) - 2005
- [j2]Julio Caballero, Miguel Garriga, Michael Fernández:
Genetic neural network modeling of the selective inhibition of the intermediate-conductance Ca2+-activated K+ channel by some triarylmethanes using topological charge indexes descriptors. J. Comput. Aided Mol. Des. 19(11): 771-789 (2005) - [j1]Michael Fernández, Alain Tundidor-Camba, Julio Caballero:
Modeling of Cyclin-Dependent Kinase Inhibition by 1H-Pyrazolo[3, 4-d]Pyrimidine Derivatives Using Artificial Neural Network Ensembles. J. Chem. Inf. Model. 45(6): 1884-1895 (2005)
Coauthor Index
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