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Design and application of implicit solvent models in biomolecular simulations

✍ Scribed by Kleinjung, Jens; Fraternali, Franca

Book ID
124142037
Publisher
Elsevier Science
Year
2014
Tongue
English
Weight
488 KB
Volume
25
Category
Article
ISSN
0959-440X

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πŸ“œ SIMILAR VOLUMES

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## Abstract 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

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## Abstract We present a new model of biomolecules hydration based on macroscopic electrostatic theory, that can both describe the microscopic details of solvent–solute interactions and allow for an efficient evaluation of the electrostatic hydration free energy. This semi‐implicit model considers