Evaluating Classical Force Fields against Experimental Cross-Solvation Free Energies
Sadra Kashefolgheta, Marina P. Oliveira, Salomé R. Rieder, Bruno A. C. Horta, William E. Acree, Philippe H. Hünenberger
Abstract
(lowest magnitude of 0.2 for AMBER and CHARMM). These differences are statistically significant but not very pronounced, especially considering the influence of outliers, some of which possibly caused by inaccurate experimental data.
Topics & Concepts
SolvationForce field (fiction)ChemistryMoleculeCyclohexaneMatrix (chemical analysis)ThermodynamicsComputational chemistryOrganic chemistryPhysicsQuantum mechanicsChromatographySpectroscopy and Quantum Chemical StudiesProtein Structure and Dynamicsthermodynamics and calorimetric analyses