By Bilusyak N. I., Ptashnyk B. I.
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Extra info for A Boundary-Value Problem for Weakly Nonlinear Hyperbolic Equations with Data on the Entire Boundary of a Domain
RC > 4:5A The Many Faces of Structure-Based Potentials: From Protein Folding Landscapes... 37 many unphysical or “occluded” contacts where atoms are interacting through an intervening atom. Since these interactions are mostly induced dipole interactions, electron screening effects should dampen the occluded interactions. van der Waals radii overlaps and geometric occlusions both provide the short range, first layer of atomic contacts. Geometric occlusion maps add longer range water- or cofactormediated contacts up to the cutoff distance.
Chem. Phys. 100, 9025–9031 (1994) 127. : Theory of free energy and entropy in noncovalent binding. Chem. Rev. 109, 4092–4107 (2009) 128. : Collective diffusion model for water permeation through microscopic channels. Phys. Rev. Lett. 93, 224,501 (2004). (4 pages) The Many Faces of Structure-Based Potentials: From Protein Folding Landscapes to Structural Characterization of Complex Biomolecules Jeffrey K. Noel and Jos´e N. Onuchic 1 Introduction Structural biology techniques, such as nuclear magnetic resonance (NMR), x-ray crystallography, and cryogenic electron microscopy (cryo-EM), have provided extraordinary insights into the details of the functional configurations of biomolecular systems.
49, 534–553 (2005) 106. : Equilibrium free energies from nonequilibrium measurements using maximum-likelihood methods. Phys. Rev. Lett. 91, 140,601 (2003) 107. : Gromacs: fast, flexible, and free. J. Comp. Chem. 26, 1701–1718 (2005) 108. : Accelerating molecular modeling applications with graphics processors. J. Comp. Chem. 28, 2618–2640 (2007) 109. : Discovery of raltegravir, a potent, selective orally bioavailable HIV-integrase inhibitor for the treatment of HIV-AIDS infection. J. Med. Chem. 51, 5843–5855 (2008) 30 Y.