How to Cite NanoVer

NanoVer is forked from Narupa. If you find it useful, please cite the following paper:

APA

O’Connor, M. B., Bennie, S. J., Deeks, H. M., Jamieson-Binnie, A., Jones, A. J., Shannon, R. J., Walters, R., Mitchell, T. J., Mulholland, A. J. & Glowacki, D. R. (2019). Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework. The Journal of Chemical Physics, 150 (22). https://doi.org/10.1063/1.5092590

.bib

@article{oconnor_interactive_2019,
	author = {
	    O'Connor, Michael B. and Bennie, Simon J. and Deeks, Helen M. and
	    Jamieson-Binnie, Alexander and Jones, Alex J. and Shannon, Robin J. and
	    Walters, Rebecca and Mitchell, Thomas J. and Mulholland, Adrian J. and
	    Glowacki, David R.
	},
	title = {
	    Interactive molecular dynamics in virtual reality from quantum chemistry
	    to drug binding: {An} open-source multi-person framework
	},
	journal = {The Journal of Chemical Physics},
	volume = {150},
	number = {22},
	pages = {220901},
	year = {2019},
	month = {06},
	abstract = {
	    As molecular scientists have made progress in their ability to engineer
	    nanoscale molecular structure, we face new challenges in our ability to
	    engineer molecular dynamics (MD) and flexibility. Dynamics at the
	    molecular scale differs from the familiar mechanics of everyday objects
	    because it involves a complicated, highly correlated, and three-dimensional
	    many-body dynamical choreography which is often nonintuitive even for
	    highly trained researchers. We recently described how interactive molecular
	    dynamics in virtual reality (iMD-VR) can help to meet this challenge,
	    enabling researchers to manipulate real-time MD simulations of flexible
	    structures in 3D. In this article, we outline various efforts to extend
	    immersive technologies to the molecular sciences, and we introduce
	    "Narupa," a flexible, open-source, multiperson iMD-VR software framework
	    which enables groups of researchers to simultaneously cohabit real-time
	    simulation environments to interactively visualize and manipulate the
	    dynamics of molecular structures with atomic-level precision. We outline
	    several application domains where iMD-VR is facilitating research,
	    communication, and creative approaches within the molecular sciences,
	    including training machines to learn potential energy functions,
	    biomolecular conformational sampling, protein-ligand binding, reaction
	    discovery using "on-the-fly" quantum chemistry, and transport dynamics
	    in materials. We touch on iMD-VR's various cognitive and perceptual
	    affordances and outline how these provide research insight for molecular
	    systems. By synergistically combining human spatial reasoning and design
	    insight with computational automation, technologies such as iMD-VR have
	    the potential to improve our ability to understand, engineer, and
	    communicate microscopic dynamical behavior, offering the potential to
	    usher in a new paradigm for engineering molecules and nano-architectures.
	},
	issn = {0021-9606},
	doi = {10.1063/1.5092590/197661},
	url = {https://doi.org/10.1063/1.5092590}
}