3.9k citations
- Goethe University FrankfurtDE12 papers
- Frankfurt Institute for Advanced StudiesDE4 papers
- Scuola Internazionale Superiore di Studi AvanzatiIT4 papers
- Max Planck SocietyDE3 papers
- Bielefeld UniversityDE2 papers
- Italian Institute of TechnologyIT2 papers
- Max Planck Computing and Data FacilityDE2 papers
- Max Planck Institute for Dynamics and Self-OrganizationDE2 papers
- Queen's University BelfastGB2 papers
- Technical University of MunichDE2 papers
- The University of QueenslandAU2 papers
- Universidad de AntioquiaCO2 papers
25 papers
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan Åqvist, Ivet Bahar +125
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necess…
Exotic Compact Objects with Two Dark Matter Fluids
Marie Cassing, Alexander Brisebois, Muhammad Azeem +1
The generic properties of compact objects made of two different fluids of dark matter are studied in a scale invariant approach. We investigate compact objects with a core-shell st…
Small ionic radii limit time step in Martini 3 molecular dynamics simulations
Balázs Fábián, Sebastian Thallmair, Gerhard Hummer
Among other improvements, the Martini 3 coarse-grained force field provides a more accurate description of the solvation of protein pockets and channels through the consistent use…
Autonomous artificial intelligence discovers mechanisms of molecular self-organization in virtual experiments
Hendrik Jung, Roberto Covino, A Arjun +2
Molecular self-organization driven by concerted many-body interactions produces the ordered structures that define both inanimate and living matter. Understanding the physical mech…
Maximum likelihood estimates of diffusion coefficients from single-particle tracking experiments
Jakob Tómas Bullerjahn, Gerhard Hummer
Single-molecule localization microscopy allows practitioners to locate and track labeled molecules in biological systems. When extracting diffusion coefficients from the resulting…
PARCE: Protocol for Amino acid Refinement through Computational Evolution
Rodrigo Ochoa, Miguel A. Soler, Alessandro Laio +1
The in silico design of peptides and proteins as binders is useful for diagnosis and therapeutics due to their low adverse effects and major specificity. To select the most promisi…