Lessons learned about steered molecular dynamics simulations and free energy calculations
The calculation of free energy profiles is central in understanding differential enzymatic activity, for instance, involving chemical reactions that require QM-MM tools, ligand migration, and conformational rearrangements that can be modeled using classical potentials. The use of steered molecular d...
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| Publicado: |
2019
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_17470277_v_n_p_Boubeta http://hdl.handle.net/20.500.12110/paper_17470277_v_n_p_Boubeta |
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