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Estudo de estruturas, interações e reconhecimento molecular em carboidratos utilizando simulação computacional.
(Universidade Federal de São Carlos, 2004-05-11)
In this work, computer simulation methods were applied to investigate glucose-derived carbohydrates in solution at atomistic resolution. The carbohydrates considered were: trehalose and cyclodextrins. The disaccharide ...
Termodinâmica de líquidos iônicos via simulação computacional.
(Universidade Federal de São Carlos, 2006-10-04)
In this work classical molecular dynamics was used to study the
pure ionic liquid 1-butyl-3-methylimidazolium tetrafluoroborate,
[BMIM]+[BF4]-, and some solutions based in it. The OPLS-AA force field and
CHelpG derived ...