A new computational technique for the analytic treatment of time-fractional Emden Fowler equations

2021 ◽  
Author(s):  
Naveen S. Malagi ◽  
P. Veeresha ◽  
B.C. Prasannakumara ◽  
G.D. Prasanna ◽  
D.G. Prakasha
Keyword(s):  
Computational Technique ◽  
Analytic Treatment

Computational Technique for the Qualification of Focal Spot Size and Shape of Industrial Radioscopy Equipment Using Star Patterns

2020 ◽  
Vol 78 (4) ◽  
pp. 479-486
Author(s):  
Marcela Tatiana Fernandes Beserra ◽  
◽  
Ricardo Tadeu Lopes ◽  
Davi Ferreira de Oliveira ◽  
Claudio Carvalho Conti ◽  
...  
Keyword(s):  
Focal Spot ◽  
Spot Size ◽  
Computational Technique ◽  
Focal Spot Size ◽  
Size And Shape

A Novel Approach for Thermomechanical Analysis of Stationary Rolling Tires within an ALE–Kinematic Framework

2013 ◽  
Vol 41 (3) ◽  
pp. 174-195 ◽  
Author(s):  
Anuwat Suwannachit ◽  
Udo Nackenhorst
Keyword(s):  
Constitutive Model ◽  
Numerical Solutions ◽  
Numerical Technique ◽  
Thermomechanical Analysis ◽  
Rolling Contact ◽  
Computational Technique ◽  
Heat Equations ◽  
Arbitrary Lagrangian Eulerian ◽  
Material Particle ◽  
Operator Split

ABSTRACT A new computational technique for the thermomechanical analysis of tires in stationary rolling contact is suggested. Different from the existing approaches, the proposed method uses the constitutive description of tire rubber components, such as large deformations, viscous hysteresis, dynamic stiffening, internal heating, and temperature dependency. A thermoviscoelastic constitutive model, which incorporates all the mentioned effects and their numerical aspects, is presented. An isentropic operator-split algorithm, which ensures numerical stability, was chosen for solving the coupled mechanical and energy balance equations. For the stationary rolling-contact analysis, the constitutive model presented and the operator-split algorithm are embedded into the Arbitrary Lagrangian Eulerian (ALE)–relative kinematic framework. The flow of material particles and their inelastic history within the spatially fixed mesh is described by using the recently developed numerical technique based on the Time Discontinuous Galerkin (TDG) method. For the efficient numerical solutions, a three-phase, staggered scheme is introduced. First, the nonlinear, mechanical subproblem is solved using inelastic constitutive equations. Next, deformations are transferred to the subsequent thermal phase for the solution of the heat equations concerning the internal dissipation as a source term. In the third step, the history of each material particle, i.e., each internal variable, is transported through the fixed mesh corresponding to the convective velocities. Finally, some numerical tests with an inelastic rubber wheel and a car tire model are presented.

Reaction-based Enumeration, Active Learning, and Free Energy Calculations to Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin Dependent Kinase 2 Inhibitors

2019 ◽  
Author(s):  
Kyle Konze ◽  
Pieter Bos ◽  
Markus Dahlgren ◽  
Karl Leswing ◽  
Ivan Tubert-Brohman ◽  
...  
Keyword(s):  
Free Energy ◽  
Drug Discovery ◽  
Active Learning ◽  
Large Scale ◽  
Chemical Space ◽  
Population Based ◽  
Free Energy Calculations ◽  
Computational Technique ◽  
Cyclin Dependent Kinase ◽  
Energy Calculations

We report a new computational technique, PathFinder, that uses retrosynthetic analysis followed by combinatorial synthesis to generate novel compounds in synthetically accessible chemical space. Coupling PathFinder with active learning and cloud-based free energy calculations allows for large-scale potency predictions of compounds on a timescale that impacts drug discovery. The process is further accelerated by using a combination of population-based statistics and active learning techniques. Using this approach, we rapidly optimized R-groups and core hops for inhibitors of cyclin-dependent kinase 2. We explored greater than 300 thousand ideas and identified 35 ligands with diverse commercially available R-groups and a predicted IC<sub>50</sub> < 100 nM, and four unique cores with a predicted IC<sub>50</sub> < 100 nM. The rapid turnaround time, and scale of chemical exploration, suggests that this is a useful approach to accelerate the discovery of novel chemical matter in drug discovery campaigns.

Reaction-based Enumeration, Active Learning, and Free Energy Calculations to Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin Dependent Kinase 2 Inhibitors

2019 ◽  
Author(s):  
Kyle Konze ◽  
Pieter Bos ◽  
Markus Dahlgren ◽  
Karl Leswing ◽  
Ivan Tubert-Brohman ◽  
...  
Keyword(s):  
Free Energy ◽  
Drug Discovery ◽  
Active Learning ◽  
Large Scale ◽  
Chemical Space ◽  
Population Based ◽  
Free Energy Calculations ◽  
Computational Technique ◽  
Cyclin Dependent Kinase ◽  
Energy Calculations

We report a new computational technique, PathFinder, that uses retrosynthetic analysis followed by combinatorial synthesis to generate novel compounds in synthetically accessible chemical space. Coupling PathFinder with active learning and cloud-based free energy calculations allows for large-scale potency predictions of compounds on a timescale that impacts drug discovery. The process is further accelerated by using a combination of population-based statistics and active learning techniques. Using this approach, we rapidly optimized R-groups and core hops for inhibitors of cyclin-dependent kinase 2. We explored greater than 300 thousand ideas and identified 35 ligands with diverse commercially available R-groups and a predicted IC<sub>50</sub> < 100 nM, and four unique cores with a predicted IC<sub>50</sub> < 100 nM. The rapid turnaround time, and scale of chemical exploration, suggests that this is a useful approach to accelerate the discovery of novel chemical matter in drug discovery campaigns.

scholarly journals The Budapest Amyloid Predictor and Its Applications

Biomolecules ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 500
Author(s):  
László Keresztes ◽  
Evelin Szögi ◽  
Bálint Varga ◽  
Viktor Farkas ◽  
András Perczel ◽  
...  
Keyword(s):  
Neural Network ◽  
Neural Networks ◽  
Artificial Neural Networks ◽  
Support Vector ◽  
User Needs ◽  
Computational Technique ◽  
Linear Support Vector Machine ◽  
Β Sheets ◽  
Artificial Neural ◽  
Amorphous Aggregation

The amyloid state of proteins is widely studied with relevance to neurology, biochemistry, and biotechnology. In contrast with nearly amorphous aggregation, the amyloid state has a well-defined structure, consisting of parallel and antiparallel β-sheets in a periodically repeated formation. The understanding of the amyloid state is growing with the development of novel molecular imaging tools, like cryogenic electron microscopy. Sequence-based amyloid predictors were developed, mainly using artificial neural networks (ANNs) as the underlying computational technique. From a good neural-network-based predictor, it is a very difficult task to identify the attributes of the input amino acid sequence, which imply the decision of the network. Here, we present a linear Support Vector Machine (SVM)-based predictor for hexapeptides with correctness higher than 84%, i.e., it is at least as good as the best published ANN-based tools. Unlike artificial neural networks, the decisions of the linear SVMs are much easier to analyze and, from a good predictor, we can infer rich biochemical knowledge. In the Budapest Amyloid Predictor webserver the user needs to input a hexapeptide, and the server outputs a prediction for the input plus the 6 × 19 = 114 distance-1 neighbors of the input hexapeptide.

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