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Hudson et al., 2018 - Google Patents

Force matching as a stepping stone to QM/MM CB [8] host/guest binding free energies: a SAMPL6 cautionary tale

Hudson et al., 2018

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Document ID
3198604788510173759
Author
Hudson P
Han K
Woodcock H
Brooks B
Publication year
Publication venue
Journal of computer-aided molecular design

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Snippet

Use of quantum mechanical/molecular mechanical (QM/MM) methods in binding free energy calculations, particularly in the SAMPL challenge, often fail to achieve improvement over standard additive (MM) force fields. Frequently, the implementation is through use of …
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