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On unjustifiably misrepresenting the EVB approach while simultaneously adopting it

Shina C L Kamerlin, Jie Cao, Edina Rosta, Arieh Warshel

Research output: Contribution to journalArticlepeer-review

Abstract

In recent years, the EVB has become a widely used tool in the QM/MM modeling of reactions in condensed phases and in biological systems, with ever increasing popularity. However, despite the fact that its power and validity have been repeatedly established since 1980, a recent work (Valero, R.; et al. J. Chem. Theory Comput. 2009, 5, 1) has strongly criticized this approach, while not discussing the fact that one of the authors is effectively using it himself for both gas-phase and solution studies. Here, we have responded to the most serious unjustified assertions of that paper, covering both the more problematic aspects of that work and the more complex scientific aspects. Additionally, we have demonstrated that the poor EVB results shown in Valero et al. which where presented as verification of the unreliability of the EVB model were in fact obtained by the use of incorrect parameters, without comparing to the correct surface obtained by our program.

Original languageEnglish
Pages (from-to)10905-15
Number of pages11
JournalThe Journal of Physical Chemistry Part B
Volume113
Issue number31
DOIs
Publication statusPublished - 2009 Aug 6
Externally publishedYes

Free keywords

  • Gases/chemistry
  • Models, Chemical
  • Quantum Theory
  • Solutions/chemistry
  • Static Electricity
  • Thermodynamics

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