Development and Validation of the B3LYP/N07D Computational Model for Structural Parameter and Magnetic Tensors of Large Free Radicals

2008 ◽  
Vol 4 (5) ◽  
pp. 751-764 ◽  
Author(s):  
Vincenzo Barone ◽  
Paola Cimino ◽  
Emiliano Stendardo
Keyword(s):  
Free Radicals ◽  
Computational Model ◽  
Structural Parameter ◽  
Magnetic Tensors ◽  
Development And Validation

Micromechanical Model of a Collagen Based Tendon Surrogate: Development and Validation

2012 ◽  
Author(s):  
Shawn P. Reese ◽  
Jeffrey A. Weiss
Keyword(s):  
Finite Element ◽  
Computational Model ◽  
Physical Model ◽  
Micromechanical Model ◽  
Tensile Loading ◽  
Fe Model ◽  
Damage Mechanisms ◽  
High Importance ◽  
Force Transfer ◽  
Development And Validation

In tendons and ligaments, collagen is organized hierarchically into nanoscale fibrils, microscale fibers and mesoscale fascicles. Force transfer across scales is complex and poorly understood, and macroscale strains are not representative of the microscale strains [1]. Since innervation, the vasculature, damage mechanisms and mechanotransduction occur at the microscale, understanding such multiscale interactions is of high importance. In this study, a physical model was used in combination with a computational model to isolate and study the mechanisms of force transfer between scales. The objectives of this study were to develop a collagen based tendon surrogate for use as a physical model and subject it to tensile loading, and to create and validate a 3D micromechanical finite element (FE) model of the surrogate.

scholarly journals Development and Validation of a Computational Model Ensemble for the Early Detection of BCRP/ABCG2 Substrates during the Drug Design Stage

2017 ◽  
Vol 57 (8) ◽  
pp. 1868-1880 ◽  
Author(s):  
Melisa E. Gantner ◽  
Roxana N. Peroni ◽  
Juan F. Morales ◽  
María L. Villalba ◽  
María E. Ruiz ◽  
...  
Keyword(s):  
Early Detection ◽  
Drug Design ◽  
Computational Model ◽  
Design Stage ◽  
Model Ensemble ◽  
Development And Validation

ChemInform Abstract: Calculation of Magnetic Tensors and EPR Spectra for Free Radicals in Different Environments

ChemInform ◽  
2012 ◽  
Vol 43 (42) ◽  
pp. no-no
Author(s):  
Paola Cimino ◽  
Frank Neese ◽  
Vincenco Barone
Keyword(s):  
Free Radicals ◽  
Epr Spectra ◽  
Magnetic Tensors
Sign in / Sign up

Export Citation Format

Share Document