Can the protonation state of histidine residues be determined from molecular dynamics simulations?
نویسندگان
چکیده
منابع مشابه
Molecular dynamics simulations of DNA/PEI complexes: effect of PEI branching and protonation state.
Complexes formed by DNA and polyethylenimine (PEI) are of great research interest because of their application in gene therapy. In this work, we carried out all-atom molecular dynamics simulations to study eight types of DNA/PEI complexes, each of which was formed by one DNA duplex d(CGCGAATTCGCG)(2) and one PEI. We used eight different PEIs with four different degrees of branching and two prot...
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ژورنال
عنوان ژورنال: Computational and Theoretical Chemistry
سال: 2012
ISSN: 2210-271X
DOI: 10.1016/j.comptc.2012.09.025