MolPlay: Democratizing Interactive Molecular Simulations and Analyses with a Portable, Turnkey Platform.

Area of Science:

• Computational chemistry
• Molecular modeling
• Biophysics

Background:

• Computer-based tools for real-time molecular visualization and manipulation are underutilized despite their potential.
• Interactive molecular simulations and analyses (IMSA) can accelerate research and improve education.
• Current access to sophisticated IMSA tools is often limited by complexity and deployment challenges.

Purpose of the Study:

• To explore the potential of interactive molecular modeling techniques.
• To classify common interactive modeling tasks and their use cases, particularly for membrane studies.
• To introduce MolPlay, a platform designed to democratize access to IMSA.

Main Methods:

• Development of MolPlay, a portable, self-contained software environment.
• Inclusion of a curated set of hands-on examples for IMSA.
• Classification of interactive molecular modeling tasks (e.g., assembly, deformation, rare event sampling).

Main Results:

• MolPlay provides a ready-to-use environment for visualizing and manipulating molecular models in real-time.
• The platform is portable and self-contained, enabling diverse deployment scenarios.
• Initial tests indicate MolPlay appeals to various user groups and reduces access barriers to IMSA.

Conclusions:

• MolPlay consolidates expertise to broaden the adoption of IMSA in education and research.
• The platform facilitates easier visualization, manipulation, and study of digital molecular models.
• MolPlay represents a significant step towards making powerful computational techniques more accessible.