Potential-of-mean-force description of ionic interactions and structural hydration in biomolecular systems
- Los Alamos National Lab., NM (United States). Theoretical Biology and Biophysics Group
- Max-Planck-Inst for Biophysical Chemistry, Goettingen (Germany). Biocomputation Group
To understand the functioning of living organisms on a molecular level, it is crucial to dissect the intricate interplay of the immense number of biological molecules. Most of the biochemical processes in cells occur in a liquid environment formed mainly by water and ions. This solvent environment plays an important role in biological systems. The potential-of-mean-force (PMF) formalism attempts to describe quantitatively the interactions of the solvent with biological macromolecules on the basis of an approximate statistical-mechanical representation. At its current status of development, it deals with ionic effects on the biomolecular structure and with the structural hydration of biomolecules. The underlying idea of the PMF formalism is to identify the dominant sources of interactions and incorporate these interactions into the theoretical formalism using PMF`s (or particle correlation functions) extracted from bulk-liquid systems. In the following, the authors shall briefly outline the statistical-mechanical foundation of the PMF formalism and introduce the PMF expansion formalism, which is intimately linked to superposition approximations for higher-order particle correlation functions. The authors shall then sketch applications, which describe the effects of the ionic environment on nucleic-acid structure. Finally, the authors shall present the more recent extension of the PMF idea to describe quantitatively the structural hydration of biomolecules. Results for the interface of ice and water and for the hydration of deoxyribonucleic acid (DNA) will be discussed.
- Research Organization:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 10186924
- Report Number(s):
- LA-UR-94-3139; CONF-9405240-2; ON: DE95000859; TRN: AHC29426%%39
- Resource Relation:
- Conference: Non-linear exitations in biomolecules,Les Houches (France),30 May - 4 Jun 1994; Other Information: PBD: [1994]
- Country of Publication:
- United States
- Language:
- English
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