Machine learning for chemical reactions

M Meuwly - Chemical Reviews, 2021‏ - ACS Publications
Machine learning (ML) techniques applied to chemical reactions have a long history. The
present contribution discusses applications ranging from small molecule reaction dynamics …

Computational molecular spectroscopy

V Barone, S Alessandrini, M Biczysko… - Nature Reviews …, 2021‏ - nature.com
Spectroscopic techniques can probe molecular systems non-invasively and investigate their
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 …

Game-based learning in metaverse: Virtual chemistry classroom for chemical bonding for remote education

H Rahman, SA Wahid, F Ahmad, N Ali - Education and Information …, 2024‏ - Springer
Virtual classrooms based on the metaverse or virtual reality are useful and effective for
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

HTH Chan, MA Moesser, RK Walters, TR Malla… - Chemical …, 2021‏ - pubs.rsc.org
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 …

ProteinVR: Web-based molecular visualization in virtual reality

KC Cassidy, J Šefčík, Y Raghav, A Chang… - PLoS computational …, 2020‏ - journals.plos.org
Protein structure determines biological function. Accurately conceptualizing 3D
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

D Kuťák, P Vázquez, T Isenberg… - Computer Graphics …, 2023‏ - Wiley Online Library
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 …

MoleculARweb: A web site for chemistry and structural biology education through interactive augmented reality out of the box in commodity devices

FC Rodríguez, G Frattini, LF Krapp… - Journal of Chemical …, 2021‏ - ACS Publications
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 …

Group VR experiences can produce ego attenuation and connectedness comparable to psychedelics

DR Glowacki, RR Williams, MD Wonnacott… - Scientific Reports, 2022‏ - nature.com
With a growing body of research highlighting the therapeutic potential of experiential
phenomenology which diminishes egoic identity and increases one's sense of …

VR in chemistry, a review of scientific research on advanced atomic/molecular visualization

A Fombona-Pascual, J Fombona… - … Education Research and …, 2022‏ - pubs.rsc.org
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 …