An Efficient Method for Calculating Atomic Charges of Peptides and Proteins from Electronic Populations
نویسندگان
چکیده
منابع مشابه
nano-rods zno as an efficient catalyst for the synthesis of chromene phosphonates, direct amidation and formylation of amines
چکیده ندارد.
QM quality atomic charges for proteins
The concept of atomic point charges is well established in theoretical chemistry. Atomic point charges have played an important role in understanding and modeling chemical behavior by allowing to extract and quantify information stored in the molecular electron distribution of chemical compounds. Thus, atomic point charges have been used to estimate reactivity indices, dissociation constants, p...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2008
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp711484f