Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Israel, Cabeza de Vaca"'
The accelerating growth of make-on-demand chemical libraries provides novel opportunities to identify starting points for drug discovery with virtual screening. However, the recently released multi-billion-scale libraries are too challenging to scree
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::526e701bb5bb941cbd26676724795db8
https://doi.org/10.26434/chemrxiv-2023-w3x36
https://doi.org/10.26434/chemrxiv-2023-w3x36
Publikováno v:
J Chem Theory Comput
Accurate methods to estimate free energies play an important role for studying diverse condensed-phase problems in chemistry and biochemistry. The most common methods used in conjunction with molecular dynamics (MD) and Monte Carlo statistical mechan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ee53eab20451a9399c074d861359680
https://doi.org/10.1021/acs.jctc.9b00213
https://doi.org/10.1021/acs.jctc.9b00213
Autor:
James J Valdés, Alexandra Schwarz, Israel Cabeza de Vaca, Eric Calvo, Joao H F Pedra, Victor Guallar, Michalis Kotsyfakis
Publikováno v:
PLoS ONE, Vol 8, Iss 5, p e62562 (2013)
A salivary proteome-transcriptome project on the hard tick Ixodes scapularis revealed that Kunitz peptides are the most abundant salivary proteins. Ticks use Kunitz peptides (among other salivary proteins) to combat host defense mechanisms and to obt
Externí odkaz:
https://doaj.org/article/0919d6a2abf94b288ac6b9a86ad94cb3
Autor:
Israel Cabeza de Vaca, Chun-Hui Zhang, Karen S. Anderson, Julian Tirado-Rives, Maria-Elena Liosi, Mohammad Mehdi Ghahremanpour, Joseph A. Ippolito, Maya Deshmukh, William L. Jorgensen
Publikováno v:
ACS Medicinal Chemistry Letters
bioRxiv
bioRxiv
A consensus virtual screening protocol has been applied to ca. 2000 approved drugs to seek inhibitors of the main protease (Mpro) of SARS-CoV-2, the virus responsible for COVID-19. 42 drugs emerged as top candidates, and after visual analyses of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c1ddb3660099a840c2701da2439a43f6
https://doi.org/10.1101/2020.08.28.271957
https://doi.org/10.1101/2020.08.28.271957
Publikováno v:
Journal of Chemical Theory and Computation. 14:3279-3288
The generation of a complete ensemble of geometrical configurations is required to obtain reliable estimations of absolute binding free energies by alchemical free-energy methods. Molecular dynamics (MD) is the most popular sampling method, but the r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7492af5383a95b6c989fea5fd8e8a107
https://doi.org/10.1021/acs.jctc.8b00031
https://doi.org/10.1021/acs.jctc.8b00031
Publikováno v:
Nucleic Acids Research
The accurate calculation of protein/nucleic acid–ligand interactions or condensed phase properties by force field-based methods require a precise description of the energetics of intermolecular interactions. Despite the progress made in force field
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be0c59414900ebb4af30d0349c67c5cf
https://doi.org/10.1093/nar/gkx312
https://doi.org/10.1093/nar/gkx312
Autor:
Jonah Z. Vilseck, Julian Tirado-Rives, Yue Qian, Daniel J. Cole, Israel Cabeza de Vaca, William L. Jorgensen
Publikováno v:
J Phys Chem B
Calculation of the absolute free energy of binding (ΔG(bind)) for a complex in solution is challenging owing to the need for adequate configurational sampling and an accurate energetic description, typically with a force field (FF). In this study, M
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8e99eda8fe5d5760429548f246fdb5b6
https://pubmed.ncbi.nlm.nih.gov/31553604
https://pubmed.ncbi.nlm.nih.gov/31553604
Publikováno v:
Journal of Computational Chemistry. 37:1740-1745
Electron transfer processes are often studied through the evaluation and analysis of the electronic coupling (EC). Since most standard QM codes do not provide readily such a measure, additional, and user-friendly tools to compute and analyze electron
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::22f6f8b212ce887fb84c06d0dab897e8
https://doi.org/10.1002/jcc.24392
https://doi.org/10.1002/jcc.24392
Autor:
Maria Vittoria Cubellis, Angelita Poziello, Israel Cabeza de Vaca, Giuseppina Andreotti, Victor Guallar, Maria Chiara Monti
Publikováno v:
Journal of Biological Chemistry. 289:34900-34910
The most common glycosylation disorder is caused by mutations in the gene encoding phosphomannomutase2, producing a disease still without a cure. Phosphomannomutase2, a homodimer in which each chain is composed of two domains, requires a bisphosphate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::57b6c904f313dfa19d2d8c94a4773bd8
https://doi.org/10.1074/jbc.m114.586362
https://doi.org/10.1074/jbc.m114.586362
Publikováno v:
Journal of computational chemistry. 37(18)
Electron transfer processes are often studied through the evaluation and analysis of the electronic coupling (EC). Since most standard QM codes do not provide readily such a measure, additional, and user-friendly tools to compute and analyze electron
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::b60dd391f179a4883ae0abe5486959ae
https://pubmed.ncbi.nlm.nih.gov/27157013
https://pubmed.ncbi.nlm.nih.gov/27157013