Transferability of conformational dependent charges from protein simulations
نویسندگان
چکیده
منابع مشابه
Transferability of conformational dependent charges from protein simulations
We have studied the transferability of atomic charges for proteins, fitted to the quantum mechanical electrostatic potential and extensively averaged over a set of structures sampled by molecular dynamics (MD) and over all residue of the same kind in the protein sequence (xAvESP). Previously, such charges were obtained for one single protein (avidin). In this study, we employ five additional pr...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2011
ISSN: 0020-7608
DOI: 10.1002/qua.22967