Ioannis N. Demetropoulos

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We present a new version of the Merlin optimization package that contains an interface routine enabling the use of Merlin as a non-interactive local optimizer, and a capability to search for the global minimum when the objective function is multimodal. The present package also contains the Merlin Control Language compiler, which previously was distributed(More)
In a previous work we described the design, synthesis and catalytic activity of a branched cyclic peptide as a serine protease mimic. To maximize its catalytic activity we present now a systematic search of a large number of homologous peptides for potential enzyme activity as revealed by the topological arrangement of the catalytic triad residues. This(More)
A theoretical conformational study was performed on leu-enkephalin in its zwitterionic form, both in vacuo and in the presence of a number, n, of up to 13 water molecules saturating its first hydration shell. The intramolecular energy of enkephalin as well as the intermolecular enkephalin-water and water-water interaction energies were computed with the(More)
Operating system: NOS 2.4.1 630/628 Programming language used: ANSI FORTRAN 77 High speed storage required: depending upon the maximum number of variables the object can handle (28000 words for 30 variables, 50000 words for 150 variables) Number of bits in a word: 60 Peripherals used: terminal, line printer, card reader, disc Number of lines in combined(More)
— Access Network Selection (ANS) providing the most appropriate networking technology for accessing and using services in a heterogeneous wireless environment constitutes the heart of the overall handover management procedure. The aim of this paper is to survey representative vertical handover schemes proposed in related research literature with emphasis(More)
Recently, the synthesis of a molecule has been reported that belongs to a Lysine based, branched cyclic peptide class. This work explores the ability of such molecules to preserve the 3D geometry of the Trypsin's Active Site (TAS) by applying an integrated framework of automated computer procedures. The following four factors a) D/L chirality, b) different(More)
The program MolKnot [Chem. Phys. Lett. 433 (2007) 422-426] has been used in order to detect the smallest ever-reported alkane configured to an open-knotted shape with three crossings (3(1)). High level ab initio calculations support our findings that 22 carbon atoms are enough to create a knotted polyethylene strand with open ends. These tight open(More)
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