TY - JOUR

T1 - Silver cluster–amino acid interactions

T2 - a quantum-chemical study

AU - Буглак, Андрей Андреевич

AU - Рамазанов, Руслан Рафядинович

AU - Кононов, Алексей Игоревич

N1 - Publisher Copyright: © 2019, Springer-Verlag GmbH Austria, part of Springer Nature.

PY - 2019/5

Y1 - 2019/5

N2 - Binding of silver ion (Ag + ) and two atomic neutral silver cluster (Ag 2 ) with a set of amino acids has been studied using Density Functional Theory (DFT) and ab initio MP2 method. We show that binding energy with Ag 2 is higher for deprotonated anionic amino acids. Cysteine, aspartic acid, and tyrosine with deprotonated side chain exhibit the highest binding energy (G bind ) values among all the amino acids: − 30.1 kcal mol −1 , − 30.7 kcal mol −1 , and − 30.9 kcal mol −1 , respectively. Binding energies of deprotonated cysteine, glutamic acid, tyrosine, and aspartic acid with silver ion Ag + are reported here for the first time. Natural bond orbital (NBO) analysis has also been performed to calculate charge transfer, natural populations, occupancies, and Wiberg bond indices of the amino acid–Ag 2 complexes. Atoms-in-molecules (AIM) theory was used to establish the nature of interactions. It was shown that, in most cases, the bonds between amino acid and Ag 2 cluster are partially electrostatic and partially covalent.

AB - Binding of silver ion (Ag + ) and two atomic neutral silver cluster (Ag 2 ) with a set of amino acids has been studied using Density Functional Theory (DFT) and ab initio MP2 method. We show that binding energy with Ag 2 is higher for deprotonated anionic amino acids. Cysteine, aspartic acid, and tyrosine with deprotonated side chain exhibit the highest binding energy (G bind ) values among all the amino acids: − 30.1 kcal mol −1 , − 30.7 kcal mol −1 , and − 30.9 kcal mol −1 , respectively. Binding energies of deprotonated cysteine, glutamic acid, tyrosine, and aspartic acid with silver ion Ag + are reported here for the first time. Natural bond orbital (NBO) analysis has also been performed to calculate charge transfer, natural populations, occupancies, and Wiberg bond indices of the amino acid–Ag 2 complexes. Atoms-in-molecules (AIM) theory was used to establish the nature of interactions. It was shown that, in most cases, the bonds between amino acid and Ag 2 cluster are partially electrostatic and partially covalent.

KW - Amino acid complexes with silver

KW - Amino acid deprotonation

KW - Gibbs free energy

KW - Natural bond orbital analysis

KW - Quantum chemical calculations

KW - Silver nanocluster

KW - GOLD

KW - NANOPARTICLES

KW - ION-BINDING ENERGIES

KW - PEPTIDES

KW - LUMINESCENT

KW - ATOMS

UR - http://www.scopus.com/inward/record.url?scp=85063156958&partnerID=8YFLogxK

UR - http://www.mendeley.com/research/silver-clusteramino-acid-interactions-quantumchemical-study

U2 - 10.1007/s00726-019-02728-z

DO - 10.1007/s00726-019-02728-z

M3 - Article

C2 - 30900086

AN - SCOPUS:85063156958

VL - 51

SP - 855

EP - 864

JO - Amino Acids

JF - Amino Acids

SN - 0939-4451

IS - 5

ER -