Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Luis Macaya"'
Publikováno v:
Journal of Chemical Information and Modeling. 61:4462-4474
Host-guest systems are widely used in benchmarks as model systems to improve computational methods for absolute binding free energy predictions. Recent advances in sampling algorithms for alchemical free energy calculations and the increase in comput
Autor:
Natalie C. Parra, Oliberto Sánchez, María Angélica Contreras, Rafael Maura, Alaín González, Viana Manrique-Suárez, Luis Macaya, Jorge R. Toledo
Publikováno v:
Proteins: Structure, Function, and Bioinformatics. 89:1508-1521
Tumor necrosis factor-alpha (TNF⍺) inhibitors could prevent neurological disorders systemically, but their design generally relies on molecules unable to cross the blood-brain barrier (BBB). This research was aimed to design and characterize a nove
Autor:
Raquel Montesinos, Jorge R. Toledo, Frank Camacho, Luis Macaya, Oliberto Sánchez, Alaín González, María Angélica Contreras, Viana Manrique
Publikováno v:
Proteins: Structure, Function, and Bioinformatics. 89:1557-1564
The neutralization of tumor necrosis factor alpha (TNFα) with biopharmaceuticals is a successful therapy for inflammatory diseases. Currently, one of the main TNFα-antagonists is Etanercept, a dimeric TNF-R2 ectodomain. Considering that TNFα and i
Autor:
Duván González, Luis Macaya, Carlos Castillo-Orellana, Toon Verstraelen, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez
Publikováno v:
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Binding affinity prediction by means of computer simulation has been increasingly incorporated in drug discovery projects. Its wide application, however, is limited by the prediction accuracy of the free energy calculations. The main error sources ar
Autor:
Duvan Gonzalez, Luis Macaya, Carlos Castillo-Orellana, Toon Verstraelen, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez
Binding affinity prediction by means of computer simulation has been increasingly incorporated in drug discovery projects. Its wide application, however, is limited by the prediction accuracy of the free energy calculations. The main error sources ar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::27acb5dd4a66217662abab6c433c9029
https://doi.org/10.26434/chemrxiv-2022-4qxd5
https://doi.org/10.26434/chemrxiv-2022-4qxd5
Autor:
Leila Pujal, Toon Verstraelen, Maarten Cools-Ceuppens, Michael Richer, Esteban Vöhringer-Martinez, Raymundo Hernández-Esparza, Taewon David Kim, Braden D. Kelly, Alireza Tehrani, Paul W. Ayers, Farnaz Heidar-Zadeh, William Adams, Matthew Chan, Valerii S. Chuiko, Fanwang Meng, Xiaotian Derrick Yang, Luis Macaya
Publikováno v:
JOURNAL OF COMPUTATIONAL CHEMISTRY
IOData is a free and open-source Python library for parsing, storing, and converting various file formats commonly used by quantum chemistry, molecular dynamics, and plane-wave density-functional-theory software programs. In addition, IOData supports
Autor:
Raquel Montesino, Pedro José Neira, Jorge R. Toledo, Frank Camacho, Oliberto Sánchez, María Angélica Contreras, Alaín González, Jannel Acosta, Luis Macaya
Publikováno v:
Biochemical Journal. 477:3299-3311
TNFα is a pro-inflammatory cytokine that is a therapeutic target for inflammatory autoimmune disorders. Thus, TNFα antagonists are successfully used for the treatment of these disorders. Here, new association patterns of rhTNFα and its antagonists
Host-guest systems are widely used in benchmarks as model systems to improve computational methods for absolute binding free energy predictions. Recent advances in sampling algorithms for alchemical free energy calculations and the increase in comput
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9cbcbcce4ff7c5bcb123a5a984c9d603
https://doi.org/10.33774/chemrxiv-2021-bqpfn-v2
https://doi.org/10.33774/chemrxiv-2021-bqpfn-v2
Autor:
null Viana Manrique‐Suárez, null Luis Macaya, null Maria Angélica Contreras, null Natalie Parra, null Rafael Maura, null Alaín González Pose, null Jorge R. Toledo, null Oliberto Sánchez
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fd9305287a1940a9576958c9c309dc7e
https://doi.org/10.1002/prot.26173/v2/response1
https://doi.org/10.1002/prot.26173/v2/response1
Autor:
Raquel Montesino, L. T. Martins, Natalie C. Parra, Kaio César Simiano Tavares, Saúl Gaudencio, Angela Hidalgo, María Angélica Contreras, Jorge R. Toledo, Luis Macaya, María J. Leiva, Radoslaw P. Kozak, Oliberto Sánchez, Alaín González
Publikováno v:
Journal of biotechnology. 338
Vascular endothelial growth factor (VEGF) has essential functions in angiogenesis, endothelial cell proliferation, migration, and tumor invasion. Different approaches have been developed to suppress tumor angiogenesis, which is considered a hallmark