This overview article gives a big-picture look at how scientists use computer simulations and advanced visualization to understand the molecular world. We cover everything from virtual and augmented reality (which let you “step inside” molecules), to powerful new ways of visualizing and analyzing huge simulation datasets, to the impact of high-performance computing (think: supercomputers and GPUs). We also explore how these tools are being used for real-world applications—like building models, designing drugs, and even creating serious scientific games that use human intuition to solve tough problems. The field is a true melting pot, bringing together chemistry, biology, computer science, and even art.
Molecules are way too small to see, but their behavior determines everything from how our bodies work to the materials in our phones. Modern science depends on being able to model, simulate, and visualize these tiny worlds. Advances in visualization, immersive technologies, and computing power are not only making it possible to simulate bigger and more complex systems, but also to spot patterns and make discoveries that would be impossible otherwise. Plus, by making these tools more interactive—even fun—scientists can collaborate better, bring in new perspectives, and even engage the public.
The future of molecular simulation is immersive, collaborative, and creative. Expect more scientists to use virtual and augmented reality to interact with their data, and for “serious games” to become a staple of research and education. As computing power grows and visualization tools become more sophisticated, we’ll be able to tackle bigger questions—faster and with more insight. This cross-disciplinary approach will keep blurring the lines between science, technology, and even art, opening up new ways to explore and understand the molecular universe.
More details at https://dx.doi.org/10.1039/c4fd90024c
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