Renato D. Cunha

GitHub - rdiascunha/cmoblab: Computational Multiscale of Organic and Biomolecules Laboratory Computational Multiscale of Organic and Biomolecules Laboratory - rdiascunha/cmoblab

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...

GitHub - Lemkul-Lab/gamd_livecoms_tutorial Contribute to Lemkul-Lab/gamd_livecoms_tutorial development by creating an account on GitHub.

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...

Extending the MST Model to Large Biomolecular Systems: Parametrization of the ddCOSMO‐MST Continuum Solvation Model We report the extension of the Miertus–Scrocco–Tomasi continuum model for the prediction of hydration free energies of molecules based on the domain decomposition formulation of COSMO, which allows a...

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