Interaction of Cysteine with Li+ and LiF in the Presence of (H2O) n (n = 0-6) Clusters.
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ABSTRACT: 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+(H2O) n and Cys·LiF(H2O) n (n = 0-6) were characterized using ab initio calculations. Our studies show that the water preferentially interacts with Li+/LiF. In Cys·Li+(H2O)0-6, Li+ interacts with amino nitrogen, carbonyl oxygen, and hydrophobic sulfur of Cys to form a tridentate mode, whereas in Cys·LiF(H2O) n , Li+ and F- work in cooperation and interact with carbonyl oxygen a
SUBMITTER: Lu L
PROVIDER: S-EPMC9178773 | biostudies-literature | 2022 Jun
REPOSITORIES: biostudies-literature
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