scholarly journals On the development of protein pKa calculation algorithms

2011 ◽  
Vol 79 (12) ◽  
pp. 3287-3298 ◽  
Author(s):  
Tommy Carstensen ◽  
Damien Farrell ◽  
Yong Huang ◽  
Nathan A. Baker ◽  
Jens Erik Nielsen
Keyword(s):  
Pka Calculation ◽  
Calculation Algorithms ◽  
Protein Pka

Accurate acid dissociation constant (pKa) calculation for the sulfachloropyridazine and similar molecules

2021 ◽  
Vol 27 (8) ◽  
Author(s):  
Fernando Marques Carvalho ◽  
Yuri Alves de Oliveira Só ◽  
Alessandra Sofia Kiametis Wernik ◽  
Mônica de Abreu Silva ◽  
Ricardo Gargano
Keyword(s):  
Dissociation Constant ◽  
Acid Dissociation ◽  
Acid Dissociation Constant ◽  
Pka Calculation

Comparison of Two Commercially Available Model Based Dose Calculation Algorithms and TG-43 for APBI Brachytherapy

Brachytherapy ◽  
2018 ◽  
Vol 17 (4) ◽  
pp. S32
Author(s):  
Kent A. Gifford ◽  
Gabriel P. Fonseca ◽  
Sara Thrower ◽  
Frank Verhaegen
Keyword(s):  
Dose Calculation ◽  
Model Based ◽  
Calculation Algorithms ◽  
Dose Calculation Algorithms

Dosimetric comparison between VMAT with different dose calculation algorithms and protons for soft-tissue sarcoma radiotherapy

2012 ◽  
Vol 52 (3) ◽  
pp. 545-552 ◽  
Author(s):  
Antonella Fogliata ◽  
Marta Scorsetti ◽  
Piera Navarria ◽  
Maddalena Catalano ◽  
Alessandro Clivio ◽  
...  
Keyword(s):  
Soft Tissue ◽  
Soft Tissue Sarcoma ◽  
Dose Calculation ◽  
Dosimetric Comparison ◽  
Calculation Algorithms ◽  
Dose Calculation Algorithms

On the experimental validation of model-based dose calculation algorithms for192Ir HDR brachytherapy treatment planning

2017 ◽  
Vol 62 (10) ◽  
pp. 4160-4182 ◽  
Author(s):  
Eleftherios P Pappas ◽  
Emmanouil Zoros ◽  
Argyris Moutsatsos ◽  
Vasiliki Peppa ◽  
Kyveli Zourari ◽  
...  
Keyword(s):  
Treatment Planning ◽  
Experimental Validation ◽  
Dose Calculation ◽  
Hdr Brachytherapy ◽  
Model Based ◽  
Calculation Algorithms ◽  
Dose Calculation Algorithms

scholarly journals Optimization of Virtual Shack-Hartmann Wavefront Sensing

Sensors ◽  
2021 ◽  
Vol 21 (14) ◽  
pp. 4698
Author(s):  
Xian Yue ◽  
Yaliang Yang ◽  
Fei Xiao ◽  
Hao Dai ◽  
Chao Geng ◽  
...  
Keyword(s):  
Optimization Methods ◽  
Wavefront Sensing ◽  
Noise Performance ◽  
Zero Padding ◽  
Ocular Aberrations ◽  
Processing Procedure ◽  
Wavefront Error ◽  
Before And After ◽  
Calculation Algorithms ◽  
Normal Human

Virtual Shack–Hartmann wavefront sensing (vSHWS) can flexibly adjust parameters to meet different requirements without changing the system, and it is a promising means for aberration measurement. However, how to optimize its parameters to achieve the best performance is rarely discussed. In this work, the data processing procedure and methods of vSHWS were demonstrated by using a set of normal human ocular aberrations as an example. The shapes (round and square) of a virtual lenslet, the zero-padding of the sub-aperture electric field, sub-aperture number, as well as the sequences (before and after diffraction calculation), algorithms, and interval of data interpolation, were analyzed to find the optimal configuration. The effect of the above optimizations on its anti-noise performance was also studied. The Zernike coefficient errors and the root mean square of the wavefront error between the reconstructed and preset wavefronts were used for performance evaluation. The performance of the optimized vSHWS could be significantly improved compared to that of a non-optimized one, which was also verified with 20 sets of clinical human ocular aberrations. This work makes the vSHWS’s implementation clearer, and the optimization methods and the obtained results are of great significance for its applications.

A Comparative Analysis of Using the pH and Ammonia Calculation Algorithms in the Chemical Monitoring Systems at Thermal Power Plants

Vestnik MEI ◽  
2021 ◽  
Vol 2 (2) ◽  
pp. 37-42
Author(s):  
Olga V. Yegoshina ◽  
◽  
Sofiya K. Zvonareva ◽  
Wei Lin Htet ◽  
◽  
...  
Keyword(s):  
Chemical Control ◽  
Power Plants ◽  
Thermal Power ◽  
Ammonia Concentration ◽  
Monitoring Systems ◽  
Mechanical Equipment ◽  
Reliable Operation ◽  
Chemical Monitoring ◽  
Calculation Algorithms ◽  
Comparison Of The Results

The reliability of thermal and mechanical equipment is largely associated with the introduction of cycle chemistry monitoring systems (CCMS). It is the operation of these systems that helps maintain the main parameters within the standardized ranges in a significantly more reliable manner and decrease the failure rate at power plants. Modern CCMSs use, as input information, the data of automatic chemical monitoring, laboratory chemical control, and thermal process parameters. Unfortunately, the large volume of chemical monitoring performed with the help of laboratory chemical control analyzers is a factor that causes less reliable operation of CCMS. The present study is intended for operating staff and employees of design organizations with the aim to decrease the volume of laboratory chemical control and reduce the sampling points load in terms of sampling flowrate. The possibility of applying indirect algorithms for calculating the most widely used indicators, such as pH and ammonia concentration, based on electrical conductivity measurements of direct and H-cationated samples in automatic chemical monitoring systems is considered. The results of calculation carried out using three algorithms for pH and ammonia concentration for laboratory and field conditions are given. A comparison of the results obtained from using three different methods for calculating the standardized indicators proceeding from experimental data is carried out.

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