Synergistic approach to improve “alchemical” free energy calculation in rugged energy surface
نویسندگان
چکیده
منابع مشابه
Calculation of free energy changes due to mutations from alchemical free energy simulations
How a mutation a®ects the binding free energy of a ligand is a fundamental problem in molecular biology/biochemistry with many applications in pharmacology and biotechnology, e.g. design of drugs and enzymes. Free energy change due to a mutation can be determined most accurately by performing alchemical free energy calculations in molecular dynamics (MD) simulations. Here we discuss the necessa...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2007
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.2715950