Machine-learning methods for ligand–protein molecular docking

K Crampon, A Giorkallos, M Deldossi, S Baud… - Drug discovery today, 2022 - Elsevier
Artificial intelligence (AI) is often presented as a new Industrial Revolution. Many domains
use AI, including molecular simulation for drug discovery. In this review, we provide an …

25 years of reticular chemistry

R Freund, S Canossa, SM Cohen… - Angewandte Chemie …, 2021 - Wiley Online Library
At its core, reticular chemistry has translated the precision and expertise of organic and
inorganic synthesis to the solid state. While initial excitement over metal–organic …

Biphenylene network: A nonbenzenoid carbon allotrope

Q Fan, L Yan, MW Tripp, O Krejčí, S Dimosthenous… - Science, 2021 - science.org
The quest for planar sp2-hybridized carbon allotropes other than graphene, such as
graphenylene and biphenylene networks, has stimulated substantial research efforts …

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 …

Wide‐Humidity Range Applicable, Anti‐Freezing, and Healable Zwitterionic Hydrogels for Ion‐Leakage‐Free Iontronic Sensors

Y Zhao, N Yang, X Chu, F Sun, MU Ali… - Advanced …, 2023 - Wiley Online Library
Hydrogels have entered the spotlight for applications in soft electronics. It is essential and
challenging to obtain hydrogels that can function properly under varying environmental …

Carbon nanodots from an in silico perspective

F Mocci, L de Villiers Engelbrecht, C Olla… - Chemical …, 2022 - ACS Publications
Carbon nanodots (CNDs) are the latest and most shining rising stars among
photoluminescent (PL) nanomaterials. These carbon-based surface-passivated …

Single-phase local-high-concentration solid polymer electrolytes for lithium-metal batteries

W Zhang, V Koverga, S Liu, J Zhou, J Wang, P Bai… - Nature Energy, 2024 - nature.com
Solid polymers are promising electrolytes for Li-metal batteries, but they have limitations:
they cannot simultaneously achieve high ionic conductivity, good mechanical strength and …

[HTML][HTML] CADD, AI and ML in drug discovery: A comprehensive review

D Vemula, P Jayasurya, V Sushmitha, YN Kumar… - European Journal of …, 2023 - Elsevier
Computer-aided drug design (CADD) is an emerging field that has drawn a lot of interest
because of its potential to expedite and lower the cost of the drug development process …

Robust atomistic modeling of materials, organometallic, and biochemical systems

S Spicher, S Grimme - Angewandte Chemie International …, 2020 - Wiley Online Library
Modern chemistry seems to be unlimited in molecular size and elemental composition. Metal‐
organic frameworks or biological macromolecules involve complex architectures and a large …

[HTML][HTML] Molecular docking, validation, dynamics simulations, and pharmacokinetic prediction of natural compounds against the SARS-CoV-2 main-protease

C Shivanika, D Kumar, V Ragunathan… - … structure & dynamics, 2020 - ncbi.nlm.nih.gov
The study aims to evaluate the potency of two hundred natural antiviral phytocompounds
against the active site of the Severe Acquired Respiratory Syndrome-Coronavirus− 2 (SARS …