BioExcel/PerMedCoE PATC course on Introduction to HPC for Life scientists
31 Jan, 2022 - 02 Feb, 2022 @ 00:00 -
Online
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Webinar: X3DNA-DSSR, a resource for structural bioinformatics of nucleic acids (2021-12-09)
Dr Xiang-Jun Lu, at Columbia University, will give an overview of the main features of Dissecting the Spatial Structure of RNA (DSSR).
BioExcel School on Biomolecular Simulations
25 Mar, 2022 - 01 Apr, 2022 @ 09:00 - 17:00 -
Online
Webinar: Computationally designing therapeutic antibodies – combining immune repertoire data and structural information (2021-11-09)
Charlotte Deane, head of the Oxford Protein Informatics Group, will give describe sequence and structural databases and tools developed by her group and the therapeutics research and development these enable.
Markov state models of proton- and pore-dependent activation in a pentameric ligand-gated ion channel
Here, we used enhanced sampling to simulate the pH-gated channel GLIC, and construct Markov state models (MSMs) of gating. Consistent with new functional recordings, we report in oocytes, our analysis revealed differential effects of protonation and mutation on free-energy wells.
MetaScore: A novel machine-learning based approach to improve traditional scoring functions for scoring protein-protein docking conformations
We present here MetaScore, a new machine-learning based approach to improve the scoring of docked conformations. MetaScore utilizes a random forest (RF) classifier trained to distinguish near-native from non-native conformations using a rich set of features extracted from the respective protein-protein interfaces. These include physico-chemical properties, energy terms, interaction propensity-based features, geometric properties, interface topology features, evolutionary conservation and also scores produced by traditional scoring functions (SFs).
Webinar: MDAnalysis; interoperable analysis of biomolecular simulations in Python (2021-10-12)
The MDAnalysis developers provide an overview of this package and its latest release.
Perspectives on automated composition of workflows in the life sciences
This article summarizes a recent Lorentz Center workshop dedicated to automated composition of workflows in the life sciences. We survey previous initiatives to automate the composition process, and discuss the current state of the art and future perspectives. We start by drawing the “big picture” of the scientific workflow development life cycle, before surveying and discussing current methods, technologies and practices for semantic domain modelling, automation in workflow development, and workflow assessment. Finally, we derive a roadmap of individual and community-based actions to work toward the vision of automated workflow development in the forthcoming years.
From Researcher to Manager: A Conversation with Marta Lloret Llinares
Making the transition from research to management can be perceived [...]
