Prediction of octanol-water partition coefficients for the SAMPL6-$$\log P$$ molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields
Shujie Fan, Bogdan I. Iorga, Oliver Beckstein
Topics & Concepts
OPLSMolecular dynamicsPartition coefficientForce field (fiction)OctanolMoleculeChemistryComputational chemistryWater modelThermodynamicsStatistical physicsPhysicsChromatographyOrganic chemistryQuantum mechanicsProtein Structure and DynamicsSpectroscopy and Quantum Chemical StudiesMass Spectrometry Techniques and Applications