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Estudo teórico de propriedades estruturais e elétricas de filmes automontados de moléculas orgânicas
(Universidade Federal de São Carlos, 2014-11-21)
Compact models of ionized and nonionized Langmuir monolayers of stearic acid adsorbed on the water were simulated by means of atomistic molecular dynamics. The electrostatic, structural and dynamic properties of the molecules ...
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 ...
Análise da interação molecular proteína-herbicida através de simulação computacional: aplicação no desenvolvimento de nanobiossensores
(Universidade Federal de São Carlos, 2013-04-29)
In this study, our goal was evaluate the interactive forces between the Atomic force microscope tip (AFM tip) and an important enzyme responsible to fatty acids synthesis in all living beings (Acetyl CoA Carboxylase - fic ...