in this report, we describe a procedure for in-silico design of a novel haloalkane dehalogenase protein that exhibits luciferase property which can be potentially used in biosensor applications. from a pdb blast search, the selected haloalkane dehalogenase (pdb code: 1ede) had a close structural homology with a lucifearse (pdb code: 2psj chain a) sharing an identity of 33%. initially, the amino...

This paper presents Density Functional Theory and Non-Equilibrium Green’s Function based First Principles calculations to explore the sensing property of Adenine and Thymine based hetero-junction chins for Ammonia and Phosphine gas molecules. This modeling and simulation technique plays an important and crucial role in the fast growing semiconductor based nanotechnology field. The hetero-juncti...

The physical properties of the machining-induced new surface depend on the performance of the initial defect surface and deformed layer in the subsurface of the bulk material. In this paper, three-dimensional molecular dynamics simulations of nanoindentation are preformed on the single-point diamond turning surface of single-crystal copper comparing with that of pristine single-crystal face-cen...

Phenylalanine hydroxylase has been obtained from rat liver in a form that is 85 to 95% pure. The enzyme exists as two electrophoretically distinguishable isozymes, each of which is capable of existing as a monomer (51,000 to 55,000 molecular weight), dimer (llO,OOO), and tetramer (210,000). The dimers of each isozyme will dissociate to the monomeric forms by dilution of the enzyme or by increas...

The generalized Langevin equation is useful for modeling a wide range of physical processes. Unfortunately its parameters, especially the memory function, are difficult to determine for nontrivial processes. We establish relations between a time-discrete generalized Langevin model and discrete multivariate autoregressive (AR) or autoregressive moving average models (ARMA). This allows a wide ra...

Acylation of bis[2-(diphenylphosphino)ethyl]amine provides a flexible synthesis of functionalized chelating diphosphines. This t.uitiott off"rs a route to diphosphine complexes of transition metals having a wide r?n-ge of structures and physical properties and especially to water-soluble complexes. The aqueous solubility of the free ligands and of ttre compleres prepared from them depend on the...

Parylene C, poly(chloro-para-xylylene) is the most widely used member of the parylene family due to its excellent chemical and physical properties. In this work we analyzed the formation of the parylene C film using molecular mechanics and molecular dynamics methods. A five unit chain is necessary to create a stable hydrophobic cluster and to adhere to a covered surface. Two scenarios were deem...