Speaker: Radka Svobodová from Masaryk UniversityPartial atomic charges serve as a simple model for the electrostatic distribution of a molecule that drives its interactions with its surroundings. Since partial atomic charges are frequently used in computational chemistry, chemoinformatics and bioinformatics, many computational approaches for calculating them have been introduced. The most applicable are fast and reasonably accurate empirical charge calculation approaches. Here, we introduce Atomic Charge Calculator II (ACC II), a web application that enables the calculation of partial atomic charges via all the main empirical approaches and for all types of molecules. ACC II enables the fast calculation of charges even for large macromolecular structures and the web server also offers charge visualization. The calculation setup of ACC II is very straightforward and enables the quick calculation of high-quality partial charges. The application is available at https://acc2.ncbr.muni.cz.Registration is not needed.Join the webinar in GoToMeeting»We value your opinion. Please give us your feedback on the webinar»Note: the webinar will be recorded and the recording will be used on the ELIXIR CZ website, social media, in ELIXIR CZ e-publications, or in any other ELIXIR CZ online materials.
Approximation of collective variables by neural networks AnncolvarVojtech Spiwok from UCTMany methods have been developed to accelerate molecular dynamics simulations. Some of these methods are based on artificial forces applied on certain descriptors of
projít na článekWe are sorry to inform you that due to ELIXIR CZ Annual Conference 2021 we need to skip a usual service introduction on Friday, 26 November. Join us for the conference, registration is open until 11 November, or have a look on our video library on YouTube
projít na článekPrankWebMarian Novotný from UKPrankWeb (https://prankweb.cz/) is a tool predicting ligand binding sites on 3D structures using machine learning algorithms. The tool is integrated into the PDBe-KB. We will present both its current state and its future deve
projít na článekAfter the summer break, the series of webinars introducing our services is back. Learn about tools and databases developed by ELIXIR CZ, which have great potential to help you in your daily research work. Every Friday at 9:30am, you can have a closer look
projít na článekPhyloFisher: A phylogenomic package for resolving eukaryotic relationshipsMartin Kolisko, Matthew W Brown from BC, JUMeet us online every friday morning to explore the portfolio of ELIXIR CZ tools and services at https://global.gotomeeting.com/join/508817
projít na článek