Renato D. Cunha
@renatodcunha.bsky.social
Ph.D. in Drug Discovery - Computational Chemistry
Postdoc at the Theoretical Chemistry Group
Aix-Marseille Université
Molecular Dynamics | QM/MM | Quantum Mechanics | Biomolecules | Photophysics | Machine Learning
#compchem #stem #researcher #qmmm
Postdoc at the Theoretical Chemistry Group
Aix-Marseille Université
Molecular Dynamics | QM/MM | Quantum Mechanics | Biomolecules | Photophysics | Machine Learning
#compchem #stem #researcher #qmmm
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 - rdiascunha/cmoblab: Computational Multiscale of Organic and Biomolecules Laboratory
Computational Multiscale of Organic and Biomolecules Laboratory - rdiascunha/cmoblab
github.com
February 6, 2025 at 2:31 PM
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...
Reposted by Renato D. Cunha
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...
github.com/Lemkul-Lab/g...
GitHub - Lemkul-Lab/gamd_livecoms_tutorial
Contribute to Lemkul-Lab/gamd_livecoms_tutorial development by creating an account on GitHub.
github.com
January 21, 2025 at 7:21 PM
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...
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
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
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...
onlinelibrary.wiley.com
January 11, 2025 at 2:06 PM
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
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