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Molecular Dynamics Simulations of Substrate Release from Trypanosoma cruzi UDP-Galactopyranose Mutase

The enzyme UDP-galactopyranose mutase (UGM) represents a promising drug target for the treatment of infections with Trypanosoma cruzi. We have computed the Potential of Mean Force for the release of UDP-galactopyranose from UGM, using Umbrella Sampling simulations. The simulations revealed the confo...

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Shranjeno v:
Bibliografske podrobnosti
izdano v:J Chem Inf Model
Main Authors: Cossio-Pérez, Rodrigo, Pierdominici-Sottile, Gustavo, Sobrado, Pablo, Palma, Juliana
Format: Artigo
Jezik:Inglês
Izdano: 2019
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC6441589/
https://ncbi.nlm.nih.gov/pubmed/30608160
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.8b00675
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