✦ LIBER ✦
On the modeling of arginine-bound carboxylates: A case study with Pyruvate Formate-Lyase
✍ Scribed by Karmen Čondić-Jurkić; V. Tamara Perchyonok; Hendrik Zipse; David M. Smith
- Publisher
- John Wiley and Sons
- Year
- 2008
- Tongue
- English
- Weight
- 369 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
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. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008