To experimentally determine molecular structures involves averaging over time. This is problematic when measuring flexible molecules that rapidly transition through multiple configurations. Simulating molecular dynamics provides a valuable tool to assess the full potential range of structural conformations. However, simulating large molecules like proteins based on first principle physical models is computationally expensive. So-called forcefields can be used as an approximative method but they have to be validated. Here we validated a new force field by simulating folding of two small peptides and demonstrating that the most commonly obtained confirmations matched experimental data.

Previous work had shown that Drosophila melanogaster larvae can be trained to avoid an odor after pairing it with an unpleasant taste or electric shock. This study establishes mechanical vibration of the substrate on which larvae are moving as a new type of punishment for olfactory conditioning. Olfactory conditioning in fruit fly larvae is used as a model system to study the cellular mechanisms underlying learning. Being able to compare how olfactory memories are formed using different types of punishment stimuli may help to identify the principles according to which larvae form associative memories.