Prediction of protein folding rates from amino acid sequences is one of the most important challenges in molecular biology. In this work, I have related the protein folding rates with physical-chemical, energetic and conformational properties of amino acid residues. I found that the classification of proteins into different structural classes shows an excellent correlation between amino acid pr...

A rigorous method is presented for the systematic identification of the structure and the parameters of transport coefficient models in three-dimensional, transient convection-diffusion systems using high resolution measurement data. The transport is represented by a convection term with known convective velocity and a diffusion term with an unknown, generally state-dependent, transport coeffic...

The logarithmic n-octanol/water partition coefficient (logK(ow)) is a very important property which concerns water-solubility, bioconcentration factor, toxicity and soil absorption coefficient of organic compounds. Quantitative structure-property relationship (QSPR) model for logK(ow) of 133 polychlorinated biphenyls (PCBs) is analyzed using heuristic method (HM) implemented in CODESSA. In orde...

abstract using mathematical models for irrigation management have great impacts to increase irrigation efficiency and product amount, in fields. in this study, simulation results by swap model for moisture, compared with soil profiles moisture values, measured in the field. moisture data, measured at three wheat farms in the neyshabur plain, were used to predict moisture. results show good agre...

For PBPK modeling, partition coefficients between tissues and environmental compartments are required. A simple approach starts with the system blood/air, fat/air, and fat/blood. Employing thermodynamic relationships, one of the three coefficients can be calculated from the other two values. With respect to available human and mammal data, modeling efforts focus on the blood/air and fat/air par...

Comparative molecular field analysis (CoMFA) which is a three-dimensional quantitative structure activity relationship (3D-QSAR) technique was performed on 1,3,4-thiadiazole derivatives having anti-inflammatory activity. This study was performed using 28 compounds, in which the CoMFA model was developed using a training set of 25 compounds. Three compounds (selected at randomly served as a test...

A three-layer artificial neural network (ANN) model was developed to predict the remained DO (deoxygenation) in water after DO removal with an enzymatic granular biocatalyst (GB), based on the experimental data obtained in a laboratory stirring batch study. The effects of operational parameters such as initial pH, initial glucose concentration and temperature on DO removal were investigated. On...