Energy and Entropy Effects in Dissociation of Non-Covalent Complexes: A Combined Experimental and Theoretical Investigation
EMSL Project ID
19802
Abstract
Non-covalent interactions play a crucial role in chemistry and biology. Fundamental understanding of weak interactions between molecules is important for a number of areas of research supported by the DOE Office of Science. For example, understanding of weak interactions is important for developing bio-inspired approaches to photochemical energy conversion and self assembly. Gas phase studies of weak interactions provide important information on the intrinsic properties of non-covalent complexes in the absence of solvent. We propose to combine accurate experimental determination of binding energies of non-covalent complexes with theoretical electronic structure calculations utilizing unique computational resources in EMSL to develop a solid platform for molecular-level understanding of weak interactions and biomolecular recognition in the gas phase.
Project Details
Project type
Large-Scale EMSL Research
Start Date
2006-08-18
End Date
2009-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Yang Z, ER Vorpagel, and J Laskin. 2008. "Experimental and Theoretical Studies of the Structures and Interactions of Vancomycin Antibiotics with Cell Wall Analogues." Journal of the American Chemical Society 130(39):13013-13022. doi:10.1021/ja802643g
Z. Yang, E. R. Vorpagel, J. Laskin ” Influence of the Charge State on the Structures and Interactions of Vancomycin Antibiotics with Cell Wall Analogue Peptides: Experimental and Theoretical Studies”, Chem. Eur. J., 15, 2081-2090 (2009)