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We are all familiar with boiling a pot of water—flame from a stove heats the base of a metal pot, the metal transfers the heat to the water, and the temperature goes up and up until the water boils. P...
Universal adaptive algorithm for triangulation of smooth molecular surface
triangulation adaptivity molecular surface primary rolling secondary rolling
2011/8/3
Abstract: In the given paper the algorithm describing original and universal principles of a triangulation of a smooth molecular surface: solvent excluding solvent (SES), received by primary and secon...
Algorithm for Formation of Smooth Molecular Surface
molecular surface primary rolling secondary rolling primary axes secondary axes triple points
2011/8/3
Abstract: In this paper the full and exhaustive algorithm of formation of a smooth molecular Solvent Excluded Surface- SES, and also Solvent Accessible Surface- SAS is presented. These surfaces are a ...
A QSAR Study for Modeling of 8-Azaadenine Analogues Proposed as A1 Adenosine Receptor Antagonists Using Genetic Algorithm Coupling Adaptive Neuro-Fuzzy Inference System (ANFIS)
8-Azaadenine Analogues Proposed Adenosine Receptor Antagonists Adaptive Neuro-Fuzzy Inference System
2010/9/15
A quantitative structure activity relationship (QSAR) study of 8-azaadenine, as antagonists for the A1 receptor, is described. A genetic algorithm (GA) method was used as the feature selection tool, a...
Prediction of Acidity Constants of Thiazolidine-4-carboxylic Acid Derivatives Using Ab Initio and Genetic Algorithm-partial Least Squares
Ab initio partial least squares genetic algorithm acidity constant thiazolidine-4-carboxylic acid
2010/4/19
A quantitative structure-property relationship study is suggested for the prediction of the acidity constants of some thiazolidine-4-carboxylic acid derivatives in aqueous solution. Ab initio theory w...
Evaluation of Thermal Decomposition Kinetics of Borax Pentahydrate Using Genetic Algorithm Method by Isothermal Analysis
Borax pentahydrate dehydration kinetics decomposition kinetics genetic algorithm fluidized bed drier activation energy
2010/4/21
The thermal calcination of borax pentahydrate was investigated for both dehydration and decomposition steps at temperatures between 392 and 573 K in a controlled fluidized bed drier. The best kinetic ...