On the solvation of L-aspartic acid

Anthony Paxton, J.B. Harper

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

We use molecular statics and dynamics to study the stability of L-aspartic acid both in vacuo and solvated by polar and non-polar molecules using density functional theory in the generalized gradient approximation. We find that structures stable in vacuo are unstable in aqueous solution and vice versa. From our simulations we are able to come to some conclusions about the mechanism of stabilisation of zwitterions by polar protic solvents, water and methanol.
Original languageEnglish
Pages (from-to)953-958
Number of pages6
JournalMolecular Physics
Volume102
Issue number9-10
DOIs
Publication statusPublished - 10 May 2004

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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