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Strittmatter EF, Lemoff AS, Williams ER. Structure of cationized glycine, gly.m (m = be, mg, ca, sr, ba), in the gas phase: intrinsic effect of cation size on zwitterion stability. J Phys Chem A. 2000;104(43):9793-6doi: 10.1021/jp002970e.
Strittmatter, E. F., Lemoff, A. S., & Williams, E. R. (2000). Structure of cationized glycine, gly.m (m = be, mg, ca, sr, ba), in the gas phase: intrinsic effect of cation size on zwitterion stability. The journal of physical chemistry. A, 104(43), 9793-6. https://doi.org/10.1021/jp002970e
Strittmatter, E F, et al. "Structure of cationized glycine, gly.m (m = be, mg, ca, sr, ba), in the gas phase: intrinsic effect of cation size on zwitterion stability." The journal of physical chemistry. A vol. 104,43 (2000): 9793-6. doi: https://doi.org/10.1021/jp002970e
Strittmatter EF, Lemoff AS, Williams ER. Structure of cationized glycine, gly.m (m = be, mg, ca, sr, ba), in the gas phase: intrinsic effect of cation size on zwitterion stability. J Phys Chem A. 2000 Nov 02;104(43):9793-6. doi: 10.1021/jp002970e. PMID: 16467899; PMCID: PMC1343513.
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J Phys Chem A. 2000 Nov 02;104(43):9793-6. doi: 10.1021/jp002970e.

Structure of cationized glycine, gly.m (m = be, mg, ca, sr, ba), in the gas phase: intrinsic effect of cation size on zwitterion stability.

The journal of physical chemistry. A

E F Strittmatter, A S Lemoff, E R Williams

Affiliations

  1. Department of Chemistry, University of California, Berkeley, California 94720-1460.

PMID: 16467899 PMCID: PMC1343513 DOI: 10.1021/jp002970e

Abstract

Interactions between divalent metal ions and biomolecules are common both in solution and in the gas phase. Here, the intrinsic effect of divalent alkaline earth metal ions (Be, Mg, Ca, Sr, Ba) on the structure of glycine in the absence of solvent is examined. Results from both density functional and Moller-Plesset theories indicate that for all metal ions except beryllium, the salt-bridge form of the ion, in which glycine is a zwitterion, is between 5 and 12 kcal/mol more stable than the charge-solvated structure in which glycine is in its neutral form. For beryllium, the charge-solvated structure is 5-8 kcal/mol more stable than the salt-bridge structure. Thus, there is a dramatic change in the structure of glycine with increased metal cation size. Using a Hartree-Fock-based partitioning method, the interaction between the metal ion and glycine is separated into electrostatic, charge transfer and deformation components. The charge transfer interactions are more important for stabilizing the charge-solvated structure of glycine with beryllium relative to magnesium. In contrast, the difference in stability between the charge-solvated and salt-bridge structure for magnesium is mostly due to electrostatic interactions that favor formation of the salt-bridge structure. These results indicate that divalent metal ions dramatically influence the structure of this simplest amino acid in the gas phase.

References

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