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Predicting partition coefficients of drug-like molecules in the SAMPL6 challenge with Drude polarizable force fields

Ye Ding, You Xu, Cheng Qian, Jinfeng Chen, Jian Zhu, Houhou Huang, Yi Shi, Jing Huang

2020Journal of Computer-Aided Molecular Design13 citationsDOI

Topics & Concepts

Partition coefficientPolarizabilityOctanolMoleculeSolvationNanosecondChemistryHydrogen bondComputational chemistryPotential of mean forceMolecular dynamicsChemical physicsStatistical physicsPhysicsOrganic chemistryQuantum mechanicsLaserSpectroscopy and Quantum Chemical StudiesProtein Structure and DynamicsAdvanced Chemical Physics Studies
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