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On the modeling of arginine-bound carboxylates: a case study with Pyruvate Formate-Lyase
Karmen Condić-Jurkić1, V Tamara Perchyonok, Hendrik Zipse
1Centre for Computational Solutions in the Life Sciences, Ruder Bosković Institute, Bijenicka 54 HR-10002 Zagreb, Croatia.
Abstract:
High level ab initio and density functional calculations have been employed to determine the most appropriate manner in which to truncate an arginine-bound carboxylate motif, using the substrate mechanism of Pyruvate Formate-Lyase as a case study. The results show that, both qualitatively and quantitatively, a neutral carboxylic acid provides a more realistic approximation to the salt bridge arrangement than does a bare anionic carboxylate substituent.
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