On unjustifiably misrepresenting the EVB approach while simultaneously adopting it
Kamerlin, Shina C L LU
; Cao, Jie
; Rosta, Edina
and Warshel, Arieh
(2009)
In The Journal of Physical Chemistry Part B
113(31).
p.15-10905
- 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... (More)
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.
(Less)
- author
- Kamerlin, Shina C L
LU
; Cao, Jie
; Rosta, Edina
and Warshel, Arieh
- publishing date
- 2009-08-06
- type
- Contribution to journal
- publication status
- published
- keywords
- Gases/chemistry, Models, Chemical, Quantum Theory, Solutions/chemistry, Static Electricity, Thermodynamics
- in
- The Journal of Physical Chemistry Part B
- volume
- 113
- issue
- 31
- pages
- 11 pages
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- scopus:68149158712
- pmid:19606825
- ISSN
- 1520-6106
- DOI
- 10.1021/jp901709f
- language
- English
- LU publication?
- no
- id
- a7c46594-9024-4afb-a881-251f4086862f
- date added to LUP
- 2025-01-11 22:13:47
- date last changed
- 2025-06-29 18:22:53
@article{a7c46594-9024-4afb-a881-251f4086862f,
abstract = {{<p>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.</p>}},
author = {{Kamerlin, Shina C L and Cao, Jie and Rosta, Edina and Warshel, Arieh}},
issn = {{1520-6106}},
keywords = {{Gases/chemistry; Models, Chemical; Quantum Theory; Solutions/chemistry; Static Electricity; Thermodynamics}},
language = {{eng}},
month = {{08}},
number = {{31}},
pages = {{15--10905}},
publisher = {{The American Chemical Society (ACS)}},
series = {{The Journal of Physical Chemistry Part B}},
title = {{On unjustifiably misrepresenting the EVB approach while simultaneously adopting it}},
url = {{http://dx.doi.org/10.1021/jp901709f}},
doi = {{10.1021/jp901709f}},
volume = {{113}},
year = {{2009}},
}