About: First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?

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About: First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans? Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	We have applied a theoretical methodology, previously developed to evaluate the association and kinetic reactivation constants of oximes, comparing theoretical data obtained for human acetylcholinesterase (HsAChE) with in vitro results from Mus musculus AChE (MmAChE) previously reported in the literature. Our results, further checked by additional molecular dynamics simulations steps, showed a good correlation between the theoretical and experimental data, supporting the methodology as appropriate for prediction of thermodynamic and kinetic parameters and corroborated MmAChE as a suitable model for studies with HsAChE. We have applied a theoretical methodology, previously developed to evaluate the association and kinetic reactivation constants of oximes, comparing theoretical data obtained for human acetylcholinesterase (HsAChE) with in vitro results from Mus musculus AChE (MmAChE) previously reported in the literature. Our results, further checked by additional molecular dynamics simulations steps, showed a good correlation between the theoretical and experimental data, supporting the methodology as appropriate for prediction of thermodynamic and kinetic parameters and corroborated MmAChE as a suitable model for studies with HsAChE. (en)
Title	First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans? First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans? (en)
skos:prefLabel	First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans? First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans? (en)
skos:notation	RIV/60162694:G44__/12:43874600!RIV13-MO0-G44_____
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MO0FVZ0000604)
http://linked.open...iv/cisloPeriodika	5
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Kuča, Kamil
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ministerstvo obrany / Univerzita obrany - Fakulta vojenského zdravotnictví Hradec Králové
http://linked.open...dnocenehoVysledku	136678
http://linked.open...ai/riv/idVysledku	RIV/60162694:G44__/12:43874600
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	neurotoxic agents; chemical mechanism of reactivation; QM/MM; acetylcholinesterase (en)
http://linked.open.../riv/klicoveSlovo	chemical mechanism of reactivation acetylcholinesterase neurotoxic agents QM/MM
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[07A8AD9E6EAA]
http://linked.open...i/riv/nazevZdroje	Journal of Biomolecular Structure & Dynamics
http://linked.open...in/vavai/riv/obor	IN
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	7 (xsd:int)
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	30
http://linked.open...iv/tvurceVysledku	Kuča, Kamil Franca, Tanos C. C. Matos, Karina S. Ramalho, Teodorico C. da Cunha, Elaine F. F. Goncalves, Arlan da Silva Wilter, Alan
http://linked.open...ain/vavai/riv/wos	000308104500005
http://linked.open...n/vavai/riv/zamer	Informační zabezpečení krizového managementu pro oblast zdravotnictví
issn	0739-1102
number of pages	13 (xsd:int)
http://bibframe.org/vocab/doi	10.1080/07391102.2012.687521
http://localhost/t...ganizacniJednotka	G44

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