Hiroshi Watanabe, Marcus Elstner and Thomas Steinbrecher Rotamer decomposition and protein dynamics: Efficiently analyzing dihedral populations from molecular dynamics Journal of Computational Chemistry 34
Free energies of solvation have been computed in water and n-octanol and the results based on a small test-set of typical drug molecules indicate that these properties are very sensitive to how the simulations are set up. Extended testing shows that if the solutes are described in a proper manner, the agreement with experiments can be good. Overall, the results presented here show that caution has to be advised regarding the electrostatic interactions in molecular simulations.
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