By adding a dimension to the analysis of compounds, Barton opened an area of chemistry called conformational analysis and altered the understanding of every organic molecule, said a colleague and former student, Dr . Ian Scott.
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When the equilibrium constant is close to unity and the reaction rates very fast for instance in conformational analysis of molecules, other methods are required for the determination of rate constants for instance by complete lineshape analysis in NMR spectroscopy.
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OPLS-AA accounts for every atom and is well suited for describing intermolecular interactions that can successfully be used for conformational analysis of complex organic molecules OPLS simulations in aqueous solution were developed to work with the TIP4P or TIP3P water model, which are intended to reproduce the experimental bulk water properties with limited computational effort.
