Godard, J. | Search bioRxiv

bioRxiv2023

Enforcing local DNA kinks by sequence-selective trisintercalating oligopeptides of a tricationic porphyrin. A polarizable Molecular Dynamics study.

Bisacridinyl-bisarginyl porphyrin (BABAP) is a trisintercalating derivative of a tricationic porphyrin, formerly designed and synthesized in order to selectively target and photosensitize the ten-base pair palindromic sequence d(CGGGCGCCCG)2. We resorted to the previously derived (Far et al., 2004) lowest energy-minimized (EM) structure of the BABAP complex with this sequence as a starting point. We performed polarizable molecular dynamics (MD) on this complex. It showed, over a 150 ns duration, the persistent binding of the Arg side-chain on each BABAP arm to the two G bases upstream from the central porphyrin intercalation site. We subsequently performed progressive shortenings of the connector chain linking the Arg-Gly backbone to the acridine, from n=6 methylenes to 4, followed by removal of the Gly backbone and further connector shortenings, from n=4 to n=1. These resulted into progressive deformations ( kinks) of the DNA backbone. In its most accented kinked structure, the DNA backbone was found to have a close overlap with that of DNA bound to Cre recombinase, with, at the level of one acridine intercalation site, negative roll and positive tilt values consistent with those experimentally found for this DNA at its own kinked dinucleotide sequence. Thus, in addition to their photosensitizing properties, some BABAP derivatives could induce sequence-selective, controlled DNA deformations, which are targets for cleavage by endonucleases or for repair enzymes.

biophysics↗

bioRxiv2020

Measuring social networks in primates: wearable sensors vs. direct observations

Network analysis represents a valuable and flexible framework to understand the structure of individual interactions at the population level in animal societies. The versatility of network representations is moreover suited to different types of datasets describing these interactions. However, depending on the data collection method, different pictures of the social bonds between individuals could a priori emerge. Understanding how the data collection method influences the description of the social structure of a group is thus essential to assess the reliability of social studies based on different types of data. This is however rarely feasible, especially for animal groups, where data collection is often challenging. Here, we address this issue by comparing datasets of interactions between primates collected through two different methods: behavioral observations and wearable proximity sensors. We show that, although many directly observed interactions are not detected by the sensors, the global pictures obtained when aggregating the data to build interaction networks turn out to be remarkably similar. Sensors data yield moreover a reliable social network already over short timescales and can be used for long term campaigns, showing their important potential for detailed studies of the evolution of animal social groups.

animal behavior and cognition↗