About: Explicit Water Models Affect the Specific Solvation and Dynamics of Unfolded Peptides While the Conformational Behavior and Flexibility of Folded Peptides Remain Intact

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About: Explicit Water Models Affect the Specific Solvation and Dynamics of Unfolded Peptides While the Conformational Behavior and Flexibility of Folded Peptides Remain Intact Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Conventional molecular dynamics simulations on 50 ns to 1 micro-s time scales were used to study the effects of explicit solvent models on the conformational behavior and solvation of two oligopeptide solutes: alpha-helical EK-peptide (14 amino acids) and a beta-hairpin chignolin (10 amino acids). The widely used AMBER force fields (ff99, ff99SB, and ff03) were combined with four of the most commonly used explicit solvent models (TIP3P, TIP4P, TIP5P, and SPC/E). Significant differences in the specific solvation of chignolin among the studied water models were identified. Conventional molecular dynamics simulations on 50 ns to 1 micro-s time scales were used to study the effects of explicit solvent models on the conformational behavior and solvation of two oligopeptide solutes: alpha-helical EK-peptide (14 amino acids) and a beta-hairpin chignolin (10 amino acids). The widely used AMBER force fields (ff99, ff99SB, and ff03) were combined with four of the most commonly used explicit solvent models (TIP3P, TIP4P, TIP5P, and SPC/E). Significant differences in the specific solvation of chignolin among the studied water models were identified. (en)
Title	Explicit Water Models Affect the Specific Solvation and Dynamics of Unfolded Peptides While the Conformational Behavior and Flexibility of Folded Peptides Remain Intact Explicit Water Models Affect the Specific Solvation and Dynamics of Unfolded Peptides While the Conformational Behavior and Flexibility of Folded Peptides Remain Intact (en)
skos:prefLabel	Explicit Water Models Affect the Specific Solvation and Dynamics of Unfolded Peptides While the Conformational Behavior and Flexibility of Folded Peptides Remain Intact Explicit Water Models Affect the Specific Solvation and Dynamics of Unfolded Peptides While the Conformational Behavior and Flexibility of Folded Peptides Remain Intact (en)
skos:notation	RIV/61989592:15310/10:10215387!RIV11-GA0-15310___
http://linked.open...avai/riv/aktivita	P S Z
http://linked.open...avai/riv/aktivity	P(ED2.1.00/03.0058), P(GD203/09/H046), P(LC512), S, Z(MSM6198959216)
http://linked.open...iv/cisloPeriodika	11
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Otyepka, Michal Banáš, Pavel Kührová, Petra Sklenovský, Petr
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	Univerzita Palackého v Olomouci / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	258457
http://linked.open...ai/riv/idVysledku	RIV/61989592:15310/10:10215387
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	B-DNA; Drug design; Biomolecular simulation; Liquid water; Force-fields; Molecular-dynamics; Glycine-rich loop; Free-energy calculations; Repeat protein P18(INK4C); Cyclin-dependent kinase-2 (en)
http://linked.open.../riv/klicoveSlovo	Drug design B-DNA Biomolecular simulation Cyclin-dependent kinase-2 Force-fields Free-energy calculations Glycine-rich loop Liquid water Molecular-dynamics Repeat protein P18(INK4C)
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[534657A7A387]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Theory and Computation
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Regional Centre of Advanced Technologies and Materials Center for biomolecules and complex molecular systems Biochemistry on the crossroad from in silico to in vitro
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	6
http://linked.open...iv/tvurceVysledku	BANÁŠ, Pavel FLOROVÁ, Petra OTYEPKA, Michal SKLENOVSKÝ, Petr
http://linked.open...ain/vavai/riv/wos	000283884300026
http://linked.open...n/vavai/riv/zamer	Modulation of signalling and regulatory pathways in normal and cancer cells
issn	1549-9618
number of pages	20 (xsd:int)
http://localhost/t...ganizacniJednotka	15310
is http://linked.open...avai/riv/vysledek of	Explicit Water Models Affect the Specific Solvation and Dynamics of Unfolded Peptides While the Conformational Behavior and Flexibility of Folded Peptides Remain Intact Explicit Water Models Affect the Specific Solvation and Dynamics of Unfolded Peptides While the Conformational Behavior and Flexibility of Folded Peptides Remain Intact Explicit Water Models Affect the Specific Solvation and Dynamics of Unfolded Peptides While the Conformational Behavior and Flexibility of Folded Peptides Remain Intact

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