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Objective Aiming at the problem that mechanical properties for the continuum of muscle tissues cannot be considered in active and passive behaviors of different structurally coupled muscles, a method of passive and active coupling in the same constitutive equation was proposed to construct ahyperelastic active and passive constitutive model of skeletal muscle continuum. Methods In order to calibrate parameters of the passive constitutive model, the uniaxial tensile experiment method and conditions were given, and through theoretical derivation, the specific method of using experimental data to solve the passive model parameters was introduced. In order to verify effectiveness of the active model, the model was verified with an example. Results The curves predicted by the model were in good agreement with the experimental output stress-stretch ratio curves. At the same strain, the maximum error of passive stress and total stress were only 20 kPa and 40 kPa. Conclusions The continuum hyperelastic constitutive model can better simulate active and passive behavior of skeletal muscles, which is beneficial for modeling and simulation of human muscles in further study.
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We review major computational chemistry techniques applied in industrial enzyme studies, especially approaches intended for guiding enzyme engineering. These include molecular mechanics force field and molecular dynamics simulation, quantum mechanical and combined quantum mechanical/molecular mechanical approaches, electrostatic continuum models, molecular docking, etc. These approaches are essentially introduced from the following two angles for viewing: one is about the methods themselves, including the basic concepts, the primary computational results, and potential advantages and limitations; the other is about obtaining valuable information from the respective calculations to guide the design of mutants and mutant libraries.
Asunto(s)
Enzimas , Química , Genética , Metabolismo , Simulación del Acoplamiento Molecular , Simulación de Dinámica Molecular , Proteínas Mutantes , Química , Genética , Metabolismo , Ingeniería de Proteínas , Teoría Cuántica , Electricidad EstáticaRESUMEN
The salient features of the differential equation model to study protein dynamics are presented with results for 19 proteins.