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<p>This paper explores the integration of virtual reality (VR) technology with molecular simulations to visualize structures, reactions, and behaviors across multiple scientific fields. An emerging tool, Manta, is introduced from its theoretical foundation, along with many immersive and interactive use cases. These virtual cases enable researchers and students to explore the structural properties of materials, to simulate dynamic molecular behaviors, and to observe complex chemical reactions in real time. In case studies of the microscopic mechanisms of aluminum/graphene, organic reactions like the Diels–Alder reaction, and the decomposition processes of energetic materials, Manta illustrates its ability to serve diverse needs. Further, the virtual docking experiment, which provides an ideal scenario for ligand–protein interactions, can be helpful for undergraduate students who are learning computational biology. Regarding computational chemistry, one of the cases describes the structure changes from a quantitative perspective, overcoming the steep learning curve associated with traditional methods. Overall, this paper highlights the potential of VR-enhanced molecular simulations to revolutionize scientific research and education, advancing the fields of molecular dynamics, materials science, and beyond.</p>

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Interactive Molecular Dynamics in Virtual Reality for Multidisciplinary Education: Theory and Higher Education Applications

  • 期刊论文

  • 发表日期：

    2025年9月22日

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  • Jinyu Ma,
  • Huawei Cao,
  • Ding Nie,
  • Dongping Chen

摘要

This paper explores the integration of virtual reality (VR) technology with molecular simulations to visualize structures, reactions, and behaviors across multiple scientific fields. An emerging tool, Manta, is introduced from its theoretical foundation, along with many immersive and interactive use cases. These virtual cases enable researchers and students to explore the structural properties of materials, to simulate dynamic molecular behaviors, and to observe complex chemical reactions in real time. In case studies of the microscopic mechanisms of aluminum/graphene, organic reactions like the Diels–Alder reaction, and the decomposition processes of energetic materials, Manta illustrates its ability to serve diverse needs. Further, the virtual docking experiment, which provides an ideal scenario for ligand–protein interactions, can be helpful for undergraduate students who are learning computational biology. Regarding computational chemistry, one of the cases describes the structure changes from a quantitative perspective, overcoming the steep learning curve associated with traditional methods. Overall, this paper highlights the potential of VR-enhanced molecular simulations to revolutionize scientific research and education, advancing the fields of molecular dynamics, materials science, and beyond.