XSophe – Sophe – XeprView and Molecular Sophe: Computer Simulation Software Suites for the Analysis of Continuous Wave and Pulsed EPR and ENDOR Spectra

Author(s):  
Graeme R. Hanson ◽  
Christopher J. Noble ◽  
Simon Benson
2004 ◽  
Vol 98 (5) ◽  
pp. 903-916 ◽  
Author(s):  
Graeme R. Hanson ◽  
Kevin E. Gates ◽  
Christopher J. Noble ◽  
Mark Griffin ◽  
Anthony Mitchell ◽  
...  

Processes ◽  
2020 ◽  
Vol 9 (1) ◽  
pp. 67
Author(s):  
Stefanie Hering ◽  
Nico Schäuble ◽  
Thomas M. Buck ◽  
Brigitta Loretz ◽  
Thomas Rillmann ◽  
...  

Increasing regulatory demands are forcing the pharmaceutical industry to invest its available resources carefully. This is especially challenging for small- and middle-sized companies. Computer simulation software like FlexSim allows one to explore variations in production processes without the need to interrupt the running process. Here, we applied a discrete-event simulation to two approved film-coated tablet production processes. The simulations were performed with FlexSim (FlexSim Deutschland—Ingenieurbüro für Simulationsdienstleistung Ralf Gruber, Kirchlengern, Germany). Process visualization was done using Cmap Tools (Florida Institute for Human and Machine Cognition, Pensacola, FL, USA), and statistical analysis used MiniTab® (Minitab GmbH, Munich, Germany). The most critical elements identified during model building were the model logic, operating schedule, and processing times. These factors were graphically and statistically verified. To optimize the utilization of employees, three different shift systems were simulated, thereby revealing the advantages of two-shift and one-and-a-half-shift systems compared to a one-shift system. Without the need to interrupt any currently running production processes, we found that changing the shift system could save 50–53% of the campaign duration and 9–14% of the labor costs. In summary, we demonstrated that FlexSim, which is mainly used in logistics, can also be advantageously implemented for modeling and optimizing pharmaceutical production processes.


2008 ◽  
Vol 23 (4) ◽  
pp. 354-360 ◽  
Author(s):  
Jeffrey M. Franc-Law ◽  
Micheal J. Bullard ◽  
F. Della Corte

AbstractIntroduction:Although most hospitals have an emergency department disas- ter plan, most never have been implemented in a true disaster or been tested objectively. Computer simulation may be a useful tool to predict emergency department patient flow during a disaster.Purpose:The aim of this study was to compare the accuracy of a computer simulation in predicting emergency department patient flow during a masscasualty incident with that of a real-time, virtual, live exercise.Methods:History, physical examination findings, and laboratory results for 136 simulated patients were extracted from the disastermed.ca patient database as used as input into a computer simulation designed to represent the emergency department at the University of Alberta Hospital.The computer simulation was developed using a commercially available simulation software platform (2005, SimProcess, CACI Products, San Diego CA). Patient flow parameters were compared to a previous virtual, live exercise using the same data set.Results:Although results between the computer simulation and the live exercise appear similar, they differ statistically with respect to many patient benchmarks. There was a marked difference between the triage codes assigned during the live exercise and those from the patient database; however, this alone did not account for the differences between the patient groups. It is likely that novel approaches to patient care developed by the live exercise group, which are difficult to model by computer software, contributed to differences between the groups. Computer simulation was useful, however, in predicting how small changes to emergency department structure, such as adding staff or patient care areas, can influence patient flow.Conclusions:Computer simulation is helpful in defining the effects of changes to a hospital disaster plan. However, it cannot fully replace participant exercises. Rather, computer simulation and live exercises are complementary, and both may be useful for disaster plan evaluation.


2014 ◽  
Vol 933 ◽  
pp. 874-878
Author(s):  
Yun Rui Wang

Inventory is an important link in supply chain, according to characteristics and objectives of inventory control, the reasonable safety inventory, order point, the highest inventory and inventory strategy were determined based on historical sales data. Using Witness simulation software, the optimal strategy was selected from nine inventory strategies by running simulation model for one year. If goods shortage was allowing, the seventh schemes (72000,158100) was better ,the minimum total cost was 888158 yuan ; considering allowing a small amount of shortage, the cost of eighth schemes ( 82000,158100) was least of 1095167; the third scenarios (92000,138100) was selected if without shortage, and the minimum total cost was 1254909 yuan. This shows, the application of computer simulation to assist in the management of inventory is scientific and feasible, it can help enterprises to save the order and operation cost.


2010 ◽  
Vol 40-41 ◽  
pp. 361-365
Author(s):  
Ya Qin Fan ◽  
Hao Fan ◽  
Chao Sun

This paper features of IPSec and MPLS technologies, proposes a suitable MPLS VPN security solutions. The program to solve the VPN using MPLS backbone network in the public transport there is a second layer of information can not automatically encrypt, or connect easily made because of errors due to the interruption of information disclosure and other issues. To verify the proposed security program, the actual MPLS VPN can be simplified, abstracestablishing a simulation system MPLS VPN, and using OPNET simulation software simulation, simulation results of VPN officers practical reference value.


2012 ◽  
Vol 26 ◽  
pp. 135-150 ◽  
Author(s):  
Xiaocheng Liu ◽  
Qiang He ◽  
Xiaogang Qiu ◽  
Bin Chen ◽  
Kedi Huang

2020 ◽  
Vol 48 (9) ◽  
pp. e49-e49 ◽  
Author(s):  
Shreya Ghosh ◽  
Matthew J Lawless ◽  
Hanna J Brubaker ◽  
Kevin Singewald ◽  
Michael R Kurpiewski ◽  
...  

Abstract Electron paramagnetic resonance (EPR) has become an important tool to probe conformational changes in nucleic acids. An array of EPR labels for nucleic acids are available, but they often come at the cost of long tethers, are dependent on the presence of a particular nucleotide or can be placed only at the termini. Site directed incorporation of Cu2+-chelated to a ligand, 2,2′dipicolylamine (DPA) is potentially an attractive strategy for site-specific, nucleotide independent Cu2+-labelling in DNA. To fully understand the potential of this label, we undertook a systematic and detailed analysis of the Cu2+-DPA motif using EPR and molecular dynamics (MD) simulations. We used continuous wave EPR experiments to characterize Cu2+ binding to DPA as well as optimize Cu2+ loading conditions. We performed double electron-electron resonance (DEER) experiments at two frequencies to elucidate orientational selectivity effects. Furthermore, comparison of DEER and MD simulated distance distributions reveal a remarkable agreement in the most probable distances. The results illustrate the efficacy of the Cu2+-DPA in reporting on DNA backbone conformations for sufficiently long base pair separations. This labelling strategy can serve as an important tool for probing conformational changes in DNA upon interaction with other macromolecules.


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