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Constant pH simulations of Miglustat as a part of a multivalent ligand in GROMACS
Mark Potapov, Črtomir Podlipnik, Miha Lukšič
Magistrsko delo
Oznake: Miglustat;Multivalentcy;Constant-pH simulations;GROMACS.;
This work is devoted to molecular simulations of protein and it is ligand at constant pH. The ligand is Miglustat (N-butyl-deoxynojirimycin) is the approved chemical compound for treatment of rare autosomal recessive diseases such as Gaucher and Pompe glycogenoses. One of the interesting applicat ...
Leto: 2025 Vir: Fakulteta za kemijo in kemijsko tehnologijo (UL FKKT)
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