Conveners
Módulo 6 - Hybrid Quantum Mechanics/Molecular Mechanics: Modelling
- Arménio Barbosa
- Henrique Fernandes
- Sergio F. Sousa (UCIBIO/REQUIMTE - BioSIM, FMUP)
Description
Software: ORCA
- Brief Introduction to QM/MM Methods
- Preparation of a QM/MM model
- Geometry Optimization
- Relaxed Scan
- Transition State Characterization
- Energy Profile Determination
- Conclusion: QM method selection, parallelization approach, and size dimension
Molecular System: Main Protease of SARS-CoV-2
Entrar na reunião Zoom
https://videoconf-colibri.zoom.us/j/94279378357?pwd=Mk1jZ2Q2bmVERC9veWcveEhOWm5uQT09
ID da reunião: 942 7937 8357
Senha de acesso: 229006
