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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

Team

Principal Investigator

Julia Laskin
Institution
Purdue University

Team Members

Joel Parks
Institution
Rowland Institute at Harvard

Xiangguo Shi
Institution
Rowland Institute at Harvard

Zhibo Yang
Institution
University of Colorado at Boulder

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)