Hydration free energy calculations have become important tests of force fields. Alchemical free energy calculations based on molecular dynamics simulations provide a rigorous way to calculate these free energies for a particular force field, given sufficient sampling. Here, we report results of alchemical hydration free energy calculations for the set of small molecules comprising the 2011 Stat...

A significant challenge to the application of evolutionary multiobjective optimization (EMO) for transonic airfoil design is the often excessive number of computational fluid dynamic (CFD) simulations required to ensure convergence. In this study, a multiobjective particle swarm optimization (MOPSO) framework is introduced, which incorporates designer preferences to provide further guidance in ...

BACKGROUND The aim of this study is to examine the association between parental socioeconomic status (SES) and the experience as well as treatment of dental caries among children aged 9 to 18 years. METHODS Data from 1253 children aged 9-18 years from the Korean National Health and Nutrition Examination Survey (2012-2013) were analyzed. Parental socioeconomic status was measured using househo...

Methods for inferring signatures of mutational contexts from large cancer sequencing data sets are invaluable for biological research, but impractical for clinical application where we require tools that decompose the context data for an individual into signatures. One such method has recently been published using an iterative linear modelling approach. A natural alternative places the problem ...