| Molecular Modeling Lab |
Post-doc Researcher in Computational Modeling of Bacterial Efflux Pumps involved in Multi-Drug Resistance.
A post-doc position on timely problems related to multi-drug bacterial resistance mediated by efflux systems is open in our group. The project is funded by the NIAID/NIH grant
Post-doc Researcher in Computational Modeling of Bacterial Efflux Pumps involved in Multi-Drug Resistance. A post-doc position on timely problems related to multi-drug bacterial resistance mediated by efflux systems is open in our group.
In this page you can find the Enhanced Sampling of Binding and Pocket Volume and Shape (EDES) tutorial. We will exploit enhanced-sampling molecular dynamics, namely metadynamics, to improve the sampling of bound-like (holo)
https://pubs.acs.org/doi/10.1021/acs.jcim.8b00730
Go to the THIRD part of the Tutorial Analyzing the metadynamics simulation In this section, we are going to evaluate the enhancement of "breathing motions" of the BS (in terms of
Go to the SECOND part of the Tutorial Go to the FOURTH part of the Tutorial Preparing the PLUMED input files In the previous section you edited the plumed-common.dat file containing the