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The agreement between theoretical and experimental vibrational circular dichroism curves of (4R,9R,10R)-(+)-african-l(5)-ene-2,6-dione (1) and (4R,9S,10R)-lippifoli-l(6)-en-5-one (2), isolated from the widely used plant ...

We propose a simple method to extract the community structure of large networks. Our method is a heuristic method that is based on modularity optimization. It is shown to outperform all other known community detection me...

Molecular simulation is an extremely useful, but computationally very expensive tool for studies of chemical and biomolecular systems. Here, we present a new implementation of our molecular simulation toolkit GROMACS whi...