The properties of two improved versions of charge-on-spring (COS) polarizable water models (COS/G2 and COS/G3) that explicitly include nonadditive polarization effects are reported. In COS models, the polarization is represented via a self-consistently induced dipole moment consisting of a pair of separated charges. A previous polarizable water model (COS/B2), upon which the improved versions a...

virtual technology can be a useful tool for designing models of healthy urban environments. the resilience and sustainability in any urban environment involves the establishment and maintenance of the health of its citizens. the well-being of youth, the future workforce of every society, is a highly important consideration in the design of cities. cities are only truly sustainable when the work...

Abstract. To support national and global assessments of water use in agriculture, we build a comprehensive database country-specific footprint virtual trade (VWT) data for 370 agricultural goods. The footprint, indicating the needed production good including rainwater from surface groundwater bodies, is expressed as volume per unit weight (or uWF) here estimated at country scale every year peri...

The frozen natural orbital (FNO) approach, which has been successfully used in ground-state coupled-cluster calculations, is extended to open-shell ionized electronic states within equation-of-motion coupled-cluster (EOM-IP-CC) formalism. FNOs enable truncation of the virtual orbital space significantly reducing the computational cost with a negligible decline in accuracy. Implementation of the...

The flexibility of a promising protein target, human heat shock protein 90 (Hsp90), is investigated by molecular dynamics simulations. These simulations focus on: (i) the interactions between the protein and conserved water molecules; and (ii) the interactions of the ligand PU3, the conserved water molecules and the protein. This is followed by a virtual screening docking study of the PU3 famil...

this study deals with the visibility, influence rate of diffrent links in virtual universities websites. the current community research is consisted of websites of 21 non medical universities websites and 8 websites of iran medical universities. the websites have been retrieved by the use of searchin and goolge webometic tools and are downloaded on personal computers to analyze their links. the...