Bridging the gap between in vitro and in silico single-molecule force spectroscopy
bioRxiv, 2022•biorxiv.org
Staphylococci bacteria use an arsenal of virulence factors, mainly composed of proteins
such as adhesins, to target and adhere to their host. Adhesins play critical roles during
infection, mainly during the early steps of adhesion when cells are exposed to high
mechanical stress. S. epidermidis SdrG: Fg β force resilience has been investigated using
AFM-based single molecule force spectroscopy experiments paired with steered molecular
dynamics (SMD) simulations. However, there is still a gap between both kinds of …
such as adhesins, to target and adhere to their host. Adhesins play critical roles during
infection, mainly during the early steps of adhesion when cells are exposed to high
mechanical stress. S. epidermidis SdrG: Fg β force resilience has been investigated using
AFM-based single molecule force spectroscopy experiments paired with steered molecular
dynamics (SMD) simulations. However, there is still a gap between both kinds of …
Abstract
Staphylococci bacteria use an arsenal of virulence factors, mainly composed of proteins such as adhesins, to target and adhere to their host. Adhesins play critical roles during infection, mainly during the early steps of adhesion when cells are exposed to high mechanical stress. S. epidermidis SdrG:Fgβ force resilience has been investigated using AFM-based single molecule force spectroscopy experiments paired with steered molecular dynamics (SMD) simulations. However, there is still a gap between both kinds of experiments at high force-loading rates. Here, we leveraged the high-speed of coarse-grained (CG) SMD simulations to bridge the gap between the data obtained in vitro and in silico with all-atom SMD. We used the DHS theory to connect the two types of SMD simulations and the predictions are consistent with theory and experimentation. We believe that, when associated with all-atom SMD, course-grained SMD can be a powerful ally to help explain and complement the results of single-molecule force spectroscopy experiments.
biorxiv.org
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