the internal structure of a molecule can be presented in terms of intra-molecular (i.e., inter atomic)and inter-molecular energies such as van der waals, bond and bending, torsion, and inversion energy.in this study, changes in molecular energies of individual asphalt components are evaluated as afunction of physical aging factors. the factors for physical aging such as temperature and pressure...

despite a quite short early history, computational drug design and discovery methods can now be efficient in reducing costs and speeding up drug developing procedure. melanocortin-4 receptor (mc4r) is a g protein-coupled receptor implicated in the regulation of body weight. despite its clinical reputation, there is a lack of in-depth knowledge about structure and behavior of mc4r in lipid bilay...

A continuum-based elastic micromechanics model is developed for silica nanoparticle/polyimide composites with various nanoparticle/polyimide interfacial treatments. The model incorporates the molecular structures of the nanoparticle, polyimide, and interfacial regions, which are determined using a molecular modeling method that involves coarse-grained and reversemapping techniques. The micromec...