Effect of regular hydration on gas phase structural stability of [zwitterionic alanine+M+] (M+=Li+, Na+, K+) complexes: A quantum chemical study

Vyas, Nidhi; Ojha, Animesh K.

doi:10.1016/j.chemphys.2010.11.013

Cited by 3 publications

(2 citation statements)

References 61 publications

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“…Additionally, the conformational behavior and function of amino acids are often influenced by the presence of ions. − The interactions of amino acids and monovalent cations are critical in a variety of chemical and biological processes, such as the osmotic equilibrium of cells, the electrical excitability of nerves and muscles, and the active transport of glucides, which typically involve static electricity, hydrogen bonds (HBs), van der Waals forces, or dispersion interactions. Therefore, further investigations on how ions interact with biological molecules and how these interactions affect, adjust, or control the functions of biological molecules are essential for a better understanding of the role and effect of ions in biological systems .…”

Section: Introductionmentioning

confidence: 99%

“…Although extensive studies on the complexes formed by the combination of various amino acids and alkali metal cations in the gas phase and solution have been conducted, ,− ,− ,− there are also a few studies on the interaction of anions and amino acids. − However, to the best of our knowledge, how anions affect the interaction between cations and amino acids and the cation–anion correlation effect have not been addressed in detail. Particularly, a systematic study on the interaction of Li + /LiF and distinct Cys coordination modes in the presence of zero–six water molecules has not been realized yet, and no research has focused on the cooperation of the metal cation and halide anion.…”

Section: Introductionmentioning

confidence: 99%

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Interaction of Cysteine with Li⁺ and LiF in the Presence of (H₂O)_n (n = 0–6) Clusters

2022

ACS Omega

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The interaction between cysteine with Li + and LiF in the microcosmic water environment was investigated to elucidate how ions interact with amino acids and the cation–anion correlation effect involved. The structures of Cys·Li + (H 2 O) n and Cys·LiF(H 2 O) n ( n = 0–6) were characterized using ab initio calculations. Our studies show that the water preferentially interacts with Li + /LiF. In Cys·Li + (H 2 O) 0–6 , Li + interacts with amino nitrogen, carbonyl oxygen, and hydrophobic sulfur of Cys to form a tridentate mode, whereas in Cys·LiF(H 2 O) n , Li + and F – work in cooperation and interact with carbonyl oxygen and hydroxyl hydrogen of Cys to form a bidentate type. The neutral and zwitterionic forms are essentially isoenergetic when the water number reaches three in the presence of Li + , whereas this occurs at four water molecules in the presence of LiF. Further research revealed that the interaction between Li + /LiF and Cys was mainly electrostatic, followed by dispersion, and the weakest interaction occurs at the transition from the neutral form to zwitterionic form. Natural population analysis charge analyses show that for Cys·Li + (H 2 O) n , the positive charge is mostly concentrated on Li + except for the system containing three water molecules. For Cys·LiF(H 2 O) n , the positive charge is centered on the LiF unit in the range n = 0–6, and at n = 5, electron transfer from Cys to water occurs. Our study shows that the contribution of anions in zwitterionic state stabilization should be addressed more generally along with cations.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Interaction of Cysteine with Li⁺ and LiF in the Presence of (H₂O)_n (n = 0–6) Clusters

2022

ACS Omega

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Raman and FTIR Spectroscopic Techniques and Their Applications

Ojha

2022

Upconverting Nanoparticles

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The mechanisms of α-H and proton transfers of glycine induced by Mg²⁺

Zhang

Meng

2015

J. Theor. Comput. Chem.

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A MP2/6-31++G(d,p)//B3LYP/6-31++G(d,p) method was used to investigate the mechanisms of α- H and proton transfers of glycine induced by Mg 2+. Eight complexes were obtained, six of which were neutral and the other two were zwitterionic. Among them, the zwitterion with a binding energy of 159.4 kcal/mol was the most stable structure. Conformation transformations of the complexes caused by the rotation of single bond and the transfers of α- H and proton were completed via seven transition states. The inductive effect of Mg 2+ made the electron cloud of glycine deviate to Mg 2+, which activated the covalent bond involving the transferred proton. The neutral complex can be turned into the zwitterionic one by the transfers of both carboxyl hydrogen and α- H , and the energy barrier of each reaction was less than 9.2 kcal/mol. After the transfer of α- H , a delocalized π bond was formed in glycine skeleton and the α- C atom took 0.19 positive charges. So the chemical activity of the glycine enhanced, and glycine was readily available for addition and nucleophilic substitution reactions. The path from the most stable glycine conformer G1 to the zwitterionic conformation I is G1 → G1–G3 → G3 → G3–G4 → G4 → G2–G4 → G2 → VI → I–VI → I, and the highest energy barrier of this path is 9.2 kcal/mol.

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Effect of regular hydration on gas phase structural stability of [zwitterionic alanine+M+] (M+=Li+, Na+, K+) complexes: A quantum chemical study

Cited by 3 publications

References 61 publications

Interaction of Cysteine with Li⁺ and LiF in the Presence of (H₂O)_n (n = 0–6) Clusters

Interaction of Cysteine with Li⁺ and LiF in the Presence of (H₂O)_n (n = 0–6) Clusters

Raman and FTIR Spectroscopic Techniques and Their Applications

The mechanisms of α-H and proton transfers of glycine induced by Mg²⁺

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Effect of regular hydration on gas phase structural stability of [zwitterionic alanine+M+] (M+=Li+, Na+, K+) complexes: A quantum chemical study

Cited by 3 publications

References 61 publications

Interaction of Cysteine with Li+ and LiF in the Presence of (H2O)n (n = 0–6) Clusters

Interaction of Cysteine with Li+ and LiF in the Presence of (H2O)n (n = 0–6) Clusters

Raman and FTIR Spectroscopic Techniques and Their Applications

The mechanisms of α-H and proton transfers of glycine induced by Mg2+

Contact Info

Product

Resources

About

Interaction of Cysteine with Li⁺ and LiF in the Presence of (H₂O)_n (n = 0–6) Clusters

Interaction of Cysteine with Li⁺ and LiF in the Presence of (H₂O)_n (n = 0–6) Clusters

The mechanisms of α-H and proton transfers of glycine induced by Mg²⁺