Here we increase the utility of 3D-RISM by extracting high-likelihood discrete water and fragment positional and orientational distributions. We've validated the methods against reference experiment and simulation studies, showing excellent agreement. Our method achieves what is impossible to do with simulation: finding converged small molecule distributions within hours or less. We expect our method to be useful for experimental refinement and drug design efforts.

6N-D water and small molecule distributions from 3D-RISM

245th National Meeting (2013)

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