HTMoL: full-stack solution for remote access, visualization, and analysis of molecular dynamics trajectory data

Area of Science:

• Computational Biology
• Bioinformatics
• Scientific Visualization

Background:

• Molecular dynamics (MD) simulations are crucial for understanding biological mechanisms.
• Sharing and visualizing large MD datasets is challenging due to a lack of specialized bioinformatics tools.
• Efficient management of 3D trajectory data is needed for broader accessibility.

Purpose of the Study:

• To present HTMoL, a novel web application for streaming and visualizing MD trajectory data.
• To address the limitations in sharing and processing complex molecular dynamics data.
• To facilitate the integration of MD data into scientific publications and educational materials.

Main Methods:

• Developed a plug-in-free, secure, GPU-accelerated web application (HTMoL).
• Designed for efficient streaming and in-browser visualization of molecular dynamics trajectories.
• Leveraged web technologies for accessibility and ease of use.

Main Results:

• HTMoL enables direct publication and sharing of MD data online.
• The application improves scientific reports by incorporating supplemental MD data.
• Provides a visualization interface for accessing MD trajectories from high-performance computing centers.

Conclusions:

• HTMoL overcomes barriers in sharing and visualizing molecular dynamics data.
• The application enhances scientific communication and data accessibility in biology.
• HTMoL has potential applications in education for biology, chemistry, and physics.