Energy-entropy prediction of octanol-water logP of SAMPL7 N-acyl sulfonamide bioisosters.
Published in Journal of computer-aided molecular design
Partition coefficients quantify a molecule's distribution between two immiscible liquid phases. While there are many methods to compute them, there is not yet a method based on the free energy of each system in terms of energy and entropy, where entropy depends on the probability distribution of all quantum states of the system. Here we test a meth...
