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A simple method for the determination of the Tolman electronic parameter of different phosphorus containing ligands, by means of the average local ionization energy
ArticleAbstract: Abstract The average local ionization energy (I(r)) was tested as a theoretical descriptor of the ToPalabras claves:Average local ionization energy, Cone angle, Electrostatic potential, Phosphines and Phosphites basicity, Tolman electronic parameterAutores:Alba Beatriz Vidal, Añez R., David Santiago Coll, Ocando-Mavárez E., Rodríguez J.A., Sierraalta A.Fuentes:scopusChemistry of transition-metal complexes containing functionalized phosphines. Part 2. Cationic rhodium(I) complexes stabilized by hemilabile diallylphosphines
ArticleAbstract: Cationic rhodium(I) complexes of the type [Rh(COD){κ3(P,C, C)-RP(CH2CHCH2)2}][BF4] (R = tBu 3a, Ph 3Palabras claves:Diallylphosphines, Hemilabile properties, Hybrid ligands, Ligand exchange reactionAutores:Ascanio J., Atencio R., Bricẽo A., David Santiago Coll, Edward E. Ávila, Garcia J.M., Gonzalez T., Ocando-Mavárez E., Pekerar S.V., Rosales M.Fuentes:googlescopusComputational study of one-step polar Diels–Alder reactions using the NEB method for the minimum energy paths search
ArticleAbstract: The Nudged Elastic Band (NEB) method is an algorithm to search the minimum energy path (MEP), whichPalabras claves:Diels–Alder, kinetics, minimum energy path, NEB method, ThermodynamicsAutores:David Santiago Coll, Díaz M.A., Parra J.G.Fuentes:scopusThe dengue virus non-structural protein 1 (NS1) is secreted from infected mosquito cells via a non-classical caveolin-1- dependent pathway
ArticleAbstract: Dengue virus NS1 is a glycoprotein of 46-50 kDa that is conserved among flaviviruses, associates asPalabras claves:C6/36 cells, Caveolin-1, Dengue NS1, Dengue Virus, Secretory routesAutores:Alcalá A.C., David Santiago Coll, Del Angel R.M., Hernández-Bravo R., Ludert J.E., Medina F., Zambrano J.L.Fuentes:scopusThermodynamics and Conformational Dynamics of Primer Nucleotide Sequences Associated with Monkeypox Virus (MpxV): Comparative Analysis of Stability and Specificity with a Biophysical-Computational Approach
ArticleAbstract: COVID-19 pandemic has shown the need to detect new pathogens quickly. Currently, attention has beenPalabras claves:molecular dynamics, OPG, orthopoxviruses, primers, SWAXS curveAutores:Alvarado Y.J., David Santiago Coll, González-Paz L.A., Hurtado-León M.L., Jeffreys L.N., Joan Vera-Villalobos, José Luis Paz, Lossada C.A., Yovani Marrero-PonceFuentes:googlescopus