Browsing Τμήμα Φυσικής / Department of Physics by Subject "Mutation"
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Article
Continuum treatment of long-range interactions in free energy calculations. Application to protein-ligand binding
(1997)A method is proposed to include long-range electrostatic interactions in free energy calculations that involve the creation or deletion of net charges in a macromolecule. The vicinity of the mutation site is treated ...
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Article
Free energy simulations: The meaning of the individual contributions from a component analysis
(1994)A theoretical analysis is made of the decomposition into contributions from individual interactions of the free energy calculated by thermodynamic integration. It is demonstrated that such a decomposition, often referred ...