I am very happy to share that I am back at the Federal University of ABC, Brazil, to start my research group, the Computational Multiscale Modelling of Organic and Biomolecules laboratory (CMOBio Lab). Now you can contact me in [email protected] #compchem #newpi #researcher

I am launching my GitHub website to share with the #compchem community some codes related to the field. You can find some tools in Python, C-Bash, awk, Plots, and shortly my presentations in PDF. github.com/rdiascunha/c...

We have a new #tutorial posted online, this time for Gaussian-accelerated MD as implemented in NAMD. Article has been submitted to LiveCoMS, a great venue for such efforts. We welcome feedback! Yes, it's alanine dipeptide, but you have to start somewhere :) #compchem github.com/Lemkul-Lab/g...

Enhorabuena! The first paper of 2025! We report the parametrization of the MST model for the prediction of hydration free energies based on ddCOSMO strategy. We also introduce several novelties in MST for both ddCOSMO and IEFPCM. onlinelibrary.wiley.com/doi/10.1002/... #compchem