Water and Biological MacromoleculesWesthof Water and Biological Macromolecules presents an excellent description of the structural aspects of water molecules around biological macromolecules. Topics discussed include the properties of water in solid and liquid states; proteins, nucleic acids, polysaccharides, and lipids; and theoretical approaches for understanding the macroscopic observations and integrating microscopic descriptions. The nature and roles of hydration forces in macromolecular complexation and cell-cell interactions are explained, in addition to phenomena such as entropy-enthalpy compensation and the thermodynamic treatment of water bridging. Water and Biological Macromolecules will be a valuable reference for biophysicists, biochemists, and macromolecular biologists. |
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Page 171
... simulation has recently been used in both of these areas , and the intrinsic accuracy of the MD is a major point of concern . Thus , a further question we address in this chapter is : ( 4 ) How accurate are MD simulations on DNA per se ...
... simulation has recently been used in both of these areas , and the intrinsic accuracy of the MD is a major point of concern . Thus , a further question we address in this chapter is : ( 4 ) How accurate are MD simulations on DNA per se ...
Page 187
... simulation carried over directly from the pre- vious B - form simulation . The dynamical structure in the A - DNA simula- tion was observed after ~ 100 ps to reside in the same state obtained in the B - form simulation , indicating that ...
... simulation carried over directly from the pre- vious B - form simulation . The dynamical structure in the A - DNA simula- tion was observed after ~ 100 ps to reside in the same state obtained in the B - form simulation , indicating that ...
Page 192
... simulation involved the dodecamer and 1927 water molecules and 22 Na * counterions treated under periodic boundary conditions in a hexagonal prism elementary cell . The force field for the simulation was GROMOS supplemented with a ...
... simulation involved the dodecamer and 1927 water molecules and 22 Na * counterions treated under periodic boundary conditions in a hexagonal prism elementary cell . The force field for the simulation was GROMOS supplemented with a ...
Contents
Water structure | 3 |
Thermodynamic and dynamic properties of water | 45 |
Aqueous solutions of simple hydrophobic solutes | 55 |
Copyright | |
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Acta Cryst analysis anionic aqueous atoms B-DNA B-form backbone base pairs Beveridge binding Biochemistry Biochim Biol Biomol Biophys Biopolymers calculations Cevc chain Chem Clementi complex conformation counterions crystal structure crystalline crystallographic d(CGCGAATTCGCG density distance dodecamer electron electrostatic Equation experimental Figure force field free energy function Gibbs energy Goodfellow H-bond helix hydration hydration forces hydration shell hydrogen bonds hydrophilic hydrophobic ice Ih interactions interfacial ions lipid bilayers lipid headgroups liquid macromolecules MD simulation membrane minor groove mJ/m² molecular dynamics Molecular dynamics simulation Monte Carlo neutron diffraction nucleic acids nucleotide orientation oxygen phase phosphate groups phosphatidylcholine phospholipid Phys polar polymer polysaccharides potential refinement region relaxation repulsive residues resolution Saenger side-chains solution solvation solvation Gibbs energy solvent solvent molecules solvent structure ẞ-sheet stability Struct studies surface temperature tion water bridges water molecules water structure Westhof X-ray Z-DNA