By Yi Wang, J. Andrew McCammon (auth.), Nikolay V Dokholyan (eds.)
Computational modeling is rising as a robust new method of examine and control organic structures. a number of tools were built to version, visualize, and rationally adjust platforms at a variety of size scales, ranging from molecular modeling and layout at atomic answer to mobile pathways modeling and research. larger time and size scale approaches, reminiscent of molecular evolution, have additionally vastly benefited from new breeds of computational methods. This e-book presents an outline of the demonstrated computational equipment used for modeling biologically and medically suitable systems.
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Additional info for Computational Modeling of Biological Systems: From Molecules to Pathways
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.
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