Conformational dependence of side-chain protonation properties of α-amino acids
Protonation and deprotonation of side chain of certain amino acids in proteins and peptides are important in many catalytic, di- or polymerization processes as well as 3D-structure changes. Both, geometries acquired from muldidimensional conformational analysis (MDCA) or constrained geometries mimicking the conformation in protein can be used as structures for PA and pKa calculations.
Kapcsolódó publikációk
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Péter Hudáky , András Perczel
Conformation dependence of pK<sub>a</sub>: ab initio and DFT investigation of histidine
J. Phys. Chem. A 108(29):6195-6205. (2004) Kivonat