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Fast calculation of the infrared spectra of large biomolecules
ArticleAbstract: Vibrational spectra of proteins potentially give insight into biologically significant molecular motPalabras claves:Equation of motion, Infrared, Macromolecules, molecular dynamics, proteinsAutores:Mott A., Rez P., Saravana Prakash Thirumuruganandham, Thorpe M.Fuentes:googlescopusWater evaporation and conformational changes from partially solvated ubiquitin
ArticleAbstract: Using molecular dynamics simulation, we study the evaporation of water molecules off partially solvaPalabras claves:Autores:Saravana Prakash Thirumuruganandham, Urbassek H.M.Fuentes:googlescopusProtein isolation through impact desolvation of electrosprayed microdroplets (IDEM): Molecular dynamics simulation
ArticleAbstract: Using molecular dynamics simulation, we investigate the collision of an echistatin molecule embeddedPalabras claves:Conformational change, Impact desolvation, Mass spectrometry, molecular dynamics, Protein-solvent interactionAutores:Saravana Prakash Thirumuruganandham, Urbassek H.M.Fuentes:googlescopus