Computational Graphics Software for Interactive Docking and Visualization of Ligand–Protein Complementarity

Author(s):  
Saravana G. Baskaran ◽  
Thayne P. Sharp ◽  
Kim A. Sharp
Keyword(s):  
1982 ◽  
Vol 2 (1) ◽  
pp. 59-80 ◽  
Author(s):  
Hatfield ◽  
Herzog
Keyword(s):  

2021 ◽  
Vol 14 (1) ◽  
Author(s):  
Siripreeya Phankingthongkum ◽  
Taweetham Limpanuparb

Abstract Objective The application of molecular graphics software as a simple and free alternative to molecular model sets for introductory-level chemistry learners is presented. Results Based on either Avogadro or IQmol, we proposed four sets of tasks for students, building basic molecular geometries, visualizing orbitals and densities, predicting polarity of molecules and matching 3D structures with bond-line structures. These topics are typically covered in general chemistry for first-year undergraduate students. Detailed step-by-step procedures are provided for all tasks for both programs so that instructors and students can adopt one of the two programs in their teaching and learning as an alternative to molecular model sets.


2020 ◽  
Vol 10 (14) ◽  
pp. 4948
Author(s):  
Marcel Neuhausen ◽  
Patrick Herbers ◽  
Markus König

Vision-based tracking systems enable the optimization of the productivity and safety management on construction sites by monitoring the workers’ movements. However, training and evaluation of such a system requires a vast amount of data. Sufficient datasets rarely exist for this purpose. We investigate the use of synthetic data to overcome this issue. Using 3D computer graphics software, we model virtual construction site scenarios. These are rendered for the use as a synthetic dataset which augments a self-recorded real world dataset. Our approach is verified by means of a tracking system. For this, we train a YOLOv3 detector identifying pedestrian workers. Kalman filtering is applied to the detections to track them over consecutive video frames. First, the detector’s performance is examined when using synthetic data of various environmental conditions for training. Second, we compare the evaluation results of our tracking system on real world and synthetic scenarios. With an increase of about 7.5 percentage points in mean average precision, our findings show that a synthetic extension is beneficial for otherwise small datasets. The similarity of synthetic and real world results allow for the conclusion that 3D scenes are an alternative to evaluate vision-based tracking systems on hazardous scenes without exposing workers to risks.


1991 ◽  
Vol 15 (4) ◽  
pp. 123
Author(s):  
Joseph Rothstein
Keyword(s):  

1979 ◽  
Vol 1 (3) ◽  
pp. 167-174
Author(s):  
Susan Marcus

Computer graphics systems existing today allow for the manipulation of increasingly complex visual displays. The visualisation of information in a computer-based medium suggests solutions to two critical problems: first, the overabundance of alphanumeric information routinely generated by information systems and second, the expression complexity in situations that face the business and research communities. Graphic designers accustomed to handling complex scientific and technical information in a systematic and structural way offer a resource for the development of more effective presentations of computer-generated material. Certain graphic designers who specialise in informational graphics are interested in beginning a conversation with the people developing computer graphics software and firmware. The outcome of these dialogues would be the articulation and utilisation of the principles and elements of effective visual design.


1979 ◽  
Vol 105 (1) ◽  
pp. 3-12
Author(s):  
Henry N. Christiansen ◽  
Michael B. Stephenson

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