an interactive application, modelface, was presented for modeller software based on windows platform. the application is able to run all steps of homology modeling including pdb to fasta generation, running clustal, model building and loop refinement. other modules of modeler including energy calculation, energy minimization and the ability to make single point mutations in the pdb structures a...

An interactive application, Modelface, was presented for Modeller software based on windows platform. The application is able to run all steps of homology modeling including pdb to fasta generation, running clustal, model building and loop refinement. Other modules of modeler including energy calculation, energy minimization and the ability to make single point mutations in the PDB structures a...

An interactive application, Modelface, was presented for Modeller software based on windows platform. The application is able to run all steps of homology modeling including pdb to fasta generation, running clustal, model building and loop refinement. Other modules of modeler including energy calculation, energy minimization and the ability to make single point mutations in the PDB structures a...

A novel method for the estimation of aqueous solubility was solely based on simple atom contribution. Each atom in a molecule has its own contribution to aqueous solubility and was developed. Altogether 76 atom types were used to classify atoms with different chemical environments. Moreover, two correction factors, including hydrophobic carbon and square of molecular weight, were used to accoun...

In this paper, we deal with restoring missing information in molecule databases: Some data formats only store the atoms’ configuration but omit bond multiplicities. As this information is essential for various applications in chemistry, we consider the problem of recovering bond type information using a scoring function for the possible valences of each atom—the Bond Type Assignment problem. We...

An atom-surface interaction was detected by studying atom diffraction from a rotated material grating. A phasor diagram similar to the Cornu spiral was developed to explain why there are no missing orders in atom diffraction from material gratings. We also show that atom-surface interactions combined with rotated grating structures can produce asymmetric, i.e., blazed, diffraction patterns. Our...

Introduction The skin barrier function is a major challenge for delivery of drugs via the skin. Located in the outermost layer of the skin, the stratum corneum (SC) consists of dead cells embedded in lipid regions, only 10–20 µm thick, tough but flexible and elastic. Hypodermic needles penetrate the skin succesfully, but nerve rich tissue in the lower skin is penetrated which is simply painfull...