Coarse-grained versus atomistic simulations: realistic interaction free energies for real proteins
نویسندگان
چکیده
منابع مشابه
Coarse-grained versus atomistic simulations: realistic interaction free energies for real proteins
MOTIVATION To assess whether two proteins will interact under physiological conditions, information on the interaction free energy is needed. Statistical learning techniques and docking methods for predicting protein-protein interactions cannot quantitatively estimate binding free energies. Full atomistic molecular simulation methods do have this potential, but are completely unfeasible for lar...
متن کاملCoarse-grained vs. atomistic simulations: realistic interaction free energies for real proteins
Motivation: To assess if two proteins will interact under physiological conditions, information on the interaction free energy is needed. Statistical learning techniques and docking methods for predicting protein-protein interactions cannot quantitatively estimate binding free energies. Full atomistic molecular simulation methods do have this potential, but are completely unfeasible for large-s...
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ژورنال
عنوان ژورنال: Bioinformatics
سال: 2013
ISSN: 1460-2059,1367-4803
DOI: 10.1093/bioinformatics/btt675