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Are accurate computations of the 13C' shielding feasible at the DFT level of theory?

Vila, Jorge Alberto; Arnautova, Yelena A.; Martín, Osvaldo Antonio; Scheraga, Harold A. (Wiley, 2014-02)

The goal of this study is twofold. First, to investigate the relative influence of the main structural factors affecting the computation of the 13C0 shielding, namely, the conformation of the residue itself and the next ...

Factors affecting the computation of the 13C shielding in disaccharides

Garay, Pablo Germán; Martín, Osvaldo Antonio; Scheraga, Harold A.; Vila, Jorge Alberto (Wiley, 2014-09)

Knowledge of the three-dimensional structures of glycans and glycoproteins is useful for a full understanding of molecular processes in which glycans are involved, such as antigen-recognition and virus infection, to name ...

Factors affecting the use of 13Cα chemical shifts to determine, refine, and validate protein structures

Vila, Jorge Alberto; Scheraga, Harold A. (Veterinary and Human Toxicology, 2008-05)

Interest centers here on the analysis of two different, but related, phenomena that affect side-chain conformations and consequently 13Cα chemical shifts and their applications to determine, refine, and validate protein ...

Weld Magnification Factor Approach in Cruciform Joints Considering Post Welding Cooling Medium and Weld Size.

Araque de los R?os, ?scar; Arzola, Nelson (Materials, 2019)

Effect of microcracking on the micromechanics of fatigue crack growth in austempered ductile iron

Ortiz, J.; Cisilino, A. P.; Otegui, J. L.; Ortiz, J.; Cisilino, A. P.; Otegui, J. L. (2016)

Quimioterapia intra-arterial para el tratamiento del retinoblastoma: Experiencia de 8 años (2013 – 2020) en Clínica Foscal – Foscal Internacional

Rueda Badillo, Edward Yesid (Universidad Autónoma de Bucaramanga UNABFacultad Ciencias de la SaludEspecialización en Radiología e Imágenes Diagnósticas, 2022)

Objetivo: Evaluar la eficacia y seguridad del tratamiento con quimioterapia intraarterial a través de la arteria oftálmica en pacientes con retinoblastoma en FOSCAL- FOSCAL INTERNACIONAL en el periodo 2013-2020. Justificación: ...

Sistema de iluminação de granjas controladas por lógica fuzzy

Caneppele, Fernando de Lima [UNESP]; Universidade Estadual Paulista (Unesp) (Universidade Estadual Paulista (Unesp), 2021-12-17)

A iluminação em granjas para a produção do frango de corte não somente influencia o comportamento dos frangos, como também seu sistema fisiológico e sua engorda. Além do bem-estar animal, outro fator que deve ser considerado ...

Efectos relativistas y de correlación sobre el parámetro 'J' de la RMN

Provasi, Patricio Federico (Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura, 2002-12-09)

Many of the chemical properties of the molecules, conformed by elements of the first and second row of the periodic table, can be explained within the non-relativistic Hartree-Fock (HF) theory and when heavier elements are ...

Conformational Study Of (8α,8′β)-bis(substituted Phenyl)-lignano-9,9'-lactones By Means Of Combined Computational, Database Mining, Nmr, And Chemometric Approaches

Kiralj R.; Ferreira M.M.C.; Donate P.M.; Da Silva R.; Albuquerque S. (, 2007)

Los murciélagos de la Guayana Colombiana: estructura de comunidades y diversificación

Cuadrado Rios, Sebastian Adolfo (Bogotá - Ciencias - Maestría en Ciencias - BiologíaUniversidad Nacional de Colombia - Sede Bogotá, 2020-07-22)

Recognizing and understanding historical patterns and processes that have influenced the diversification of organisms on earth is one of the central goals of evolutionary biology. Within this broad area, studies within the ...