Explicit- and Implicit-Solvent Simulations of Micellization in Surfactant Solutions
نویسندگان
چکیده
منابع مشابه
Explicit- and implicit-solvent simulations of micellization in surfactant solutions.
In this article, we focus on simulation methodologies to obtain the critical micelle concentration (cmc) and equilibrium distribution of aggregate sizes in dilute surfactant solutions. Even though it is now relatively easy to obtain micellar aggregates in simulations starting from a fully dispersed state, several major challenges remain. In particular, the characteristic times of micelle reorga...
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15 صفحه اولSolvent models for protein-ligand binding: Comparison of implicit solvent poisson and surface generalized born models with explicit solvent simulations
Solvent effects play a crucial role in mediating the interactions between proteins and their ligands. Implicit solvent models offer some advantages for modeling these interactions, but they have not been parameterized on such complex problems, and therefore, it is not clear how reliable they are. We have studied the binding of an octapeptide ligand to the murine MHC class I protein using both e...
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ژورنال
عنوان ژورنال: Langmuir
سال: 2014
ISSN: 0743-7463,1520-5827
DOI: 10.1021/la502227v