Computational (MP2 and DFT) modeling of the substrate/inhibitor interaction with the LDH active pocket aqueous solution: in the gas phase and bimolecular charged (pyruvate/oxamate-guanidinium cation) and neutral adducts (pyruvic/oxamic acids-guanidine)

Ewa Raczyńska , Mariusz Makowski , Małgorzata Hallmann , Kinga Duczmal

Abstract

n/a
Author Ewa Raczyńska
Ewa Raczyńska,,
-
, Mariusz Makowski (FCh / DGICh / LII)
Mariusz Makowski,,
- Laboratory of Intermolecular Interactions
, Małgorzata Hallmann
Małgorzata Hallmann,,
-
, Kinga Duczmal
Kinga Duczmal,,
-
Journal seriesJournal of Physical Organic Chemistry, ISSN 0894-3230 [1099-1395], (A 20 pkt)
Issue year2009
Vol22
No1
Pages77-88
Keywords in Englishmodeling substrate/inhibitor-LDH interactions, gas phase, water, formation constants, MP2, OFT, PCM, molecular dynamics, umbrella-sampling
DOIDOI:10.1002/poc.1430
URL http://onlinelibrary.wiley.com/doi/10.1002/poc.1430/pdf
Languageen angielski
Score (nominal)20
Publication indicators WoS Impact Factor: 2009 = 1.602 (2) - 2009=1.706 (5)
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