Session

Módulo 6 - Hybrid Quantum Mechanics/Molecular Mechanics

Sep 29, 2022, 2:00 PM

Conveners

Módulo 6 - Hybrid Quantum Mechanics/Molecular Mechanics: Modelling

  • Arménio Barbosa
  • Henrique Fernandes
  • Sergio F. Sousa (UCIBIO/REQUIMTE - BioSIM, FMUP)

Description

Software: ORCA

  1. Brief Introduction to QM/MM Methods
  2. Preparation of a QM/MM model
  3. Geometry Optimization
  4. Relaxed Scan
  5. Transition State Characterization
  6. Energy Profile Determination
  7. 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

Presentation materials

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