Theoretical description of biomolecular hydration - Application to A-DNA

Conference · Sat Dec 31 04:00:00 EST 1994

OSTI ID:381092

Garcia, A E; Hummer, G ^[1]; Soumpasis, D M ^[2]

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1. Los Alamos National Laboratory, NM (United States)
2. Max Planck Inst. for Biophysical Chemistry, Goettingen (Germany)

The local density of water molecules around a biomolecule is constructed from calculated two- and three-points correlation functions of polar solvents in water using a Potential-of-Mean-Force (PMF) expansion. As a simple approximation, the hydration of all polar (including charged) groups in a biomolecule is represented by the hydration of water oxygen in bulk water, and the effect of non-polar groups on hydration are neglected, except for excluded volume effects. Pair and triplet correlation functions are calculated by molecular dynamics simulations. We present calculations of the structural hydration for ideal A-DNA molecules with sequences [d(CG){sub 5}]{sub 2} and [d(C{sub 5}G{sub 5})]{sub 2}. We find that this method can accurately reproduce the hydration patterns of A-DNA observed in neutron diffraction experiments on oriented DNA fibers.

• Research Organization: Los Alamos National Lab., NM (United States)
• OSTI ID: 381092
• Report Number(s): LA-UR--96-634; CONF-9410223--; ON: DE96006681
• Country of Publication: United States
• Language: English

Related Subjects

55 BIOLOGY AND MEDICINE
BASIC STUDIES
66 PHYSICS
BINDING ENERGY
CORRELATION FUNCTIONS
DENSITY
DNA
FIBERS
HYDRATION
MOLECULAR STRUCTURE
NEUTRON DIFFRACTION
SIMULATION
SOLVENTS
WATER