By Arthur K. Cho, Terrence F. Blaschke, Paul A. Insel, Horace H. Loh
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Well-respected leaders within the box of in vitro neurotoxicology take a clean examine their very own and other's paintings, severely and relatively interpreting it throughout experimental structures and toxicants, and synthesizing crucial ideas for in vitro neurotoxicity trying out. Neurotoxicants of importance to human wellbeing and fitness are emphasised, particularly these for which metabolism and dose-responses are good good studied either in vivo and in vitro: lead, mercury, organophosphorous pesticides, polychlorinated biphenyls and dioxin, ethanol, and endogenous proteins.
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Extra info for Annual Review of Pharmacology and Toxicology: 2003
Combining Explicit and Implicit Solvent Models Recently, explicit and implicit solvent models have been combined to facilitate free energy calculations (36–40). This approach uses explicit solvent molecular dynamics simulations to relax crystal structures to solution ones, and then uses the simulated solution structures in implicit-solvent calculations to obtain free energy. Using implicit-solvent models eliminates the extensive simulation time required for sampling solvent configurations. This approach assumes that the free energy of a system can be obtained by averaging the potential of mean force, obtained from an implicit solvent model, of dynamics snapshots generated from explicit-solvent models.
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