Alchemical absolute protein–ligand binding free energies for drug design
The recent advances in relative protein–ligand binding free energy calculations [...]
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.
The role of SAXS and molecular simulations in 3D structure elucidation of a DNA aptamer against lung cancer
Aptamers are short, single-stranded DNA or RNA oligonucleotide molecules that function as synthetic analogs of antibodies and bind to a target molecule with high specificity. Aptamer affinity entirely depends on its tertiary structure and charge distribution. Therefore, length and structure optimization are essential for increasing aptamer specificity and affinity. Here, we present a general optimization procedure for finding the most populated atomistic structures of DNA aptamers.
From Researcher to Manager: A Conversation with Marta Lloret Llinares
Making the transition from research to management can be perceived [...]
Shape-Restrained Modeling of Protein–Small-Molecule Complexes with High Ambiguity Driven DOCKing
Small-molecule docking remains one of the most valuable computational techniques [...]
