Browsing by Subject "Computational chemistry"
Now showing items 1-4 of 4
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Atomistic study of zwitterionic peptoid antifouling brushes
(NUI Galway, 2018-09-03)Simulation files, analysis scripts, and output data to accompany article: Cheung, David L., & Lau, King Hang Aaron. (2018). Atomistic Study of Zwitterionic Peptoid Antifouling Brushes. Langmuir. doi: 10.1021/acs.langm ... -
Atomistic study of zwitterionic peptoid antifouling brushes
(American Chemical Society, 2018-08-24)Using molecular dynamics (MD) simulations, we study the molecular behavior and hydration properties of a set of zwitterionic peptoid brushes, grafted on a rutile surface, that has been previously reported to exhibit ... -
Enzymes in the World of Computational Chemistry - Computational Studies on Structures, Dynamics, Mechanisms, and Specificity of Five Biologically Important Enzymes
(2012-10-30)The thesis demonstrates computational chemical methodology applied to some biologically important enzymes. Five enzymes have been studied, i.e. sortase A (SrtA), 2-Methyl-3-hydroxypyridine-5-carboxylic acid oxygenase ... -
From icosahedron to a plane flattening dodecaiodo-dodecaborate by successive stripping of iodine
(Wiley, 2012-09-07)It has been shown by electrospray ionization–ion-trap mass spectrometry that B12I122− converts to an intact B12 cluster as a result of successive stripping of single iodine radicals or ions. Herein, the structure and ...