All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5.
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Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force fieldBlind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models.Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database.
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All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5.
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article científic
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artigo científico
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bilimsel makale
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scientific article published on 26 July 2016
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All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5.
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All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5.
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All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5.
@en
All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5.
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All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5.
@en
All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5.
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P2860
P1476
All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5
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P2093
Jonathan W Essex
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P2888
P304
P356
10.1007/S10822-016-9926-Z
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2016-07-26T00:00:00Z