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Machine learning for chemical reactions
Machine learning (ML) techniques applied to chemical reactions have a long history. The
present contribution discusses applications ranging from small molecule reaction dynamics …
present contribution discusses applications ranging from small molecule reaction dynamics …
Computational molecular spectroscopy
Spectroscopic techniques can probe molecular systems non-invasively and investigate their
structure, properties and dynamics in different environments and physico-chemical …
structure, properties and dynamics in different environments and physico-chemical …
IUPAC Top Ten Emerging Technologies in Chemistry 2022: Discover the innovations that will transform energy, health, and materials science, to tackle the most …
F Gomollón-Bel - Chemistry International, 2022 - degruyter.com
In 2019, IUPAC launched the “Top Ten Emerging Technologies in Chemistry Initiative.” This
project, nowadays consolidated and recognised by experts worldwide, highlights the value …
project, nowadays consolidated and recognised by experts worldwide, highlights the value …
Game-based learning in metaverse: Virtual chemistry classroom for chemical bonding for remote education
Virtual classrooms based on the metaverse or virtual reality are useful and effective for
imparting basic chemistry concepts. Interactive and immersive environments can effectively …
imparting basic chemistry concepts. Interactive and immersive environments can effectively …
Discovery of SARS-CoV-2 M pro peptide inhibitors from modelling substrate and ligand binding
The main protease (Mpro) of SARS-CoV-2 is central to viral maturation and is a promising
drug target, but little is known about structural aspects of how it binds to its 11 natural …
drug target, but little is known about structural aspects of how it binds to its 11 natural …
ProteinVR: Web-based molecular visualization in virtual reality
Protein structure determines biological function. Accurately conceptualizing 3D
protein/ligand structures is thus vital to scientific research and education. Virtual reality (VR) …
protein/ligand structures is thus vital to scientific research and education. Virtual reality (VR) …
State of the art of molecular visualization in immersive virtual environments
Visualization plays a crucial role in molecular and structural biology. It has been successfully
applied to a variety of tasks, including structural analysis and interactive drug design. While …
applied to a variety of tasks, including structural analysis and interactive drug design. While …
MoleculARweb: A web site for chemistry and structural biology education through interactive augmented reality out of the box in commodity devices
Augmented/virtual realities (ARs/VRs) promise to revolutionize STEM education. However,
most easy-to-use tools are limited to static visualizations, which limits the approachable …
most easy-to-use tools are limited to static visualizations, which limits the approachable …
Group VR experiences can produce ego attenuation and connectedness comparable to psychedelics
With a growing body of research highlighting the therapeutic potential of experiential
phenomenology which diminishes egoic identity and increases one's sense of …
phenomenology which diminishes egoic identity and increases one's sense of …
VR in chemistry, a review of scientific research on advanced atomic/molecular visualization
Atomic/molecular visualization for human sight is usually generated by a software that
reproduces a 3D reality on a 2D screen. Although Virtual Reality (VR) software was …
reproduces a 3D reality on a 2D screen. Although Virtual Reality (VR) software was …