Computer simulations of realistic ion channel structures have always been challenging and a subject of rigorous study. Simulations based on continuum electrostatics have proven to be computationally cheap and reasonably accurate in predicting a channel's behavior. In this paper we discuss the use of a device simulator, SILVACO, to build a solid-state model for KcsA channel and study its steady-state response. SILVACO is a well-established program, typically used by electrical engineers to simula...

Biological Chemistry  Photochemistry  Taxonomy  Medicinal Chemistry  Ecosystem Science  Developmental Biology  Computational Robotics  Complex network models  Artificial Intelligence  Genetics  Theoretical Chemistry  Analytical Chemistry  Neuroscience  Biological Materials  Nanometer Materials  Green Chemistry  Mathematical Biology  Molecular Biology  Microbiology  Biochemistry  Biodiversity  Bioengineering  Bioinformatics  Biophysics  Biotechnology  Functional Materials  Computational Biology  Synthetic Biology 

Doi:10.1016/j.cmpb.2006.08.007

The implementation of the Ion Plating Plasma Assisted technology in the area of surface functionalization for structural color and relic preservation applications is presented. Interferometric structural colors on irregular bumped Titanium surfaces and transparent and achromatic nano films on ancient ceramic artifact have been investigated. Titanium metal and ceramic supports have been utilized for the surface functionalization tests: A metallic electron beam additive manufactured Titanium compo...

Electric Engineering  Biological Materials  Nanometer Materials  Electrochemistry  Industrial Engineering  Biological Chemistry  High Polymer Chemistry  Nuclear Chemistry  Civil Engineering  Photochemistry  Structural Material  Biochemistry  Bioengineering  Military Engineering  Fundamentals of Material Science  Nuclear Engineering  Surface and Intersurface of Materials  Biological Engineering  Biotechnology  Chemical Engineering & Technology  Material Experiment  Theoretical Chemistry 

Doi:10.3844/ajeassp.2016.1037.1045

An innovative, design-driven, sustainable approach in conceiving, developing, producing, using new materials can be effective in strengthening the competiveness and success of creative industries linked to manufacturing (e.g., biomedical, architecture, automotive, art, crafts, supports for cultural items, decoration, fashion, furniture, lighting, interior design materials and products, jewels, luxury, media supports, publishing, sport and toys), adding value to products and processes also by 'im...

Biological Materials  Nanometer Materials  Biological Chemistry  High Polymer Chemistry  Composite Material  Structural Material  Biochemistry  Bioengineering  Physical Chemistry  Biophysics  Surface and Intersurface of Materials  Biotechnology  Functional Materials  Material Experiment  Theoretical Chemistry 

Doi:10.3844/ajeassp.2016.1027.1036

In this paper we present a detailed conformational study of three aromatic systems constituting the basic units of humic acids namely benzoic acid, salicylic acid and phthalic acid. The genetic algorithm, based on the multi-niche crowding (MNC) method, coupled with the semi-empirical AM1 method is used to analyze the potential energy surface (PES) of these systems. This algorithm, implemented in the MOPAC program and piloted by scripts, provides better detection of global and local minima in a r...

Theoretical Chemistry 

The genetic algorithm, based on the Multi-Niche Crowding (MNC) method, coupled with the semi-empirical AM1 method is used to analyze the potential energy surface of some polypeptides containing cysteine. Calculating the formation energies of these systems in both neutral and deprotonated states, we deducted their enthalpy of deprotonation (ΔHacid) and we identified the types of rearrangement of these systems when isolated. Deprotonation occurs at the level of the alone acid site characterizing t...

Theoretical Chemistry 

Mathematical model was developed to monitor and predict the influence of restrictor or the characteristics of the functional parameters of the transfer function for pneumatic control system. The force acting from bellow is directly proportional to the effective cross-sectional area of the base which yielded extension of the bellow in both horizontal and vertical as well as its extension rate is dependent on the influence of the restrictor. The pneumatic controller represents the main force contr...

Environmental Chemistry  Theoretical Chemistry  Environmental Sciences  Environmental Sciences 

Traditionally, carbon dioxide (CO2) injection has been considered an inefficient method for enhancing oil recovery from naturally fractured reservoirs. Obviously, it would be useful to experimentally investigate the efficiency of waterflooding naturally fractured reservoirs followed by carbon dioxide (CO2) injection. This issue was investigated by performing water imbibition followed by CO2 gravity drainage experiments on artificially fractured cores at reservoir conditions. The experiments were...

Environmental Chemistry  Theoretical Chemistry  Environmental Sciences  Environmental Sciences 

The effect of density, pressure drop, viscosity and orifice area on the characteristics of fluid flow was examined in this paper. Also studied was the effect on the control pressure change of the constant area variable pressure drop meter as a proportional derivative control. The mathematical model developed to monitor and predict the control of the system is given as P-Po = 7.8/t – 0.06 + Kc +Kd. The change in control pressure decreases with increase in proportional/derivative gain (Kc, Kd) as ...

Environmental Chemistry  Theoretical Chemistry  Environmental Sciences  Environmental Sciences 

Using a methodology based on the crude adiabatic approximation, we study the complete linear and quadratic vibronic coupling in the ground state of SCH3 radical. In order to build the representation of the hamiltonian, we evaluated 30 integrals intervening in the formulation of the vibronic coupling. Diagonalization of this representation gives the vibronic levels. For the lowest vibronic states, the implied modes are Q1 (symmetric C-S stretching) and Q4 (CH3 rocking). Energy gaps A1-A2 and A2-ε...

Organic Chemistry  Theoretical Chemistry