Aharon Gomez

PhD Student in Chemical Sciences
Universidad de Concepción
Member of the QCMM Group

[Aharon Gomez @aharon_gomez]

Hey @LatinXChem ! This is part of my doctoral thesis on CO2 distribution over Crotonyl-CoA Carboxylase/Reductase (CCR) at @vohringerlab #LXChemComp #Comp008

[Aharon Gomez @aharon_gomez]

@kamerlinlab @anunesalves We are getting longer sampling in order to have more conclusive results, also we want to understand the CO2 binding sites. Besides this work we are still working on the understanding of FE landscape of the enzyme with biased MD simulations! Thanks for your interest in our work!

[Aharon Gomez @aharon_gomez]

Hey @LatinXChem ! This is part of my doctoral thesis on CO2 distribution over Crotonyl-CoA Carboxylase/Reductase (CCR) at @vohringerlab #LXChemComp #Comp008

[Aharon Gomez @aharon_gomez]

@anunesalves Thank you! The simulation has 100 molecules. We assumes that the concentration is low enough to minimize posible CO2 interactions but maximize sampling. We are still centered on the equilibrium properties, our next step will be study dynamics of the molecules

[Aharon Gomez @aharon_gomez]

Our preliminary results suggest that CO2 distribution depends on the conformation of the active site, which means that protein conformational change could modulate the concentration of CO2 in the active site!

[Aharon Gomez @aharon_gomez]

To study CO2 concentration over the protein we obtained density distributions with MD simulations and #Gromaps for different systems. Then we obtained the relative CO2 density in the active site and compared it with the theoretical one in the box