Investigation of the encapsulation of metal cations (Cu2+, Zn2+, Ca2+ and Ba2+) by the dipeptide Phe–Phe using natural bond orbital theory and molecular dynamics simulation
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DOI: 10.1007/s00894-017-3248-5
Abstract: AbstractComplexes of the dipeptide phenylalanine–phenylalanine (Phe–Phe) with divalent metal cations (Cu2+, Zn2+, Ca2+ and Ba2+) were studied at the B3LYP and MP2 levels of theory with the basis sets 6-311++G(d,p) and 6-31 + G(d) in… read more here.
Keywords: zn2 ca2; phe phe; ca2 ba2; phe ... See more keywords