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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F11%3A00369244%21RIV12-AV0-61388963
rdf:type
n10:Vysledek skos:Concept
dcterms:description
Effective simulations of proteins, their complexes, and other amino acid polymers such as peptides or peptoids are critically dependent on the performance of the simulation methods and their ability to map the conformational space of the molecule in question. In the presented study, we show that metadynamics and chosen collective coordinates-the principal moments of the tensors of gyration and inertia, the principal radii of gyration around the principal axes, asphericity, acylindricity, and anisotropy-can be used as a powerful combination to map the conformational space of peptides and proteins. Effective simulations of proteins, their complexes, and other amino acid polymers such as peptides or peptoids are critically dependent on the performance of the simulation methods and their ability to map the conformational space of the molecule in question. In the presented study, we show that metadynamics and chosen collective coordinates-the principal moments of the tensors of gyration and inertia, the principal radii of gyration around the principal axes, asphericity, acylindricity, and anisotropy-can be used as a powerful combination to map the conformational space of peptides and proteins.
dcterms:title
Gyration- and Inertia-Tensor-Based Collective Coordinates for Metadynamics. Application on the Conformational Behavior of Polyalanine Peptides and Trp-Cage Folding Gyration- and Inertia-Tensor-Based Collective Coordinates for Metadynamics. Application on the Conformational Behavior of Polyalanine Peptides and Trp-Cage Folding
skos:prefLabel
Gyration- and Inertia-Tensor-Based Collective Coordinates for Metadynamics. Application on the Conformational Behavior of Polyalanine Peptides and Trp-Cage Folding Gyration- and Inertia-Tensor-Based Collective Coordinates for Metadynamics. Application on the Conformational Behavior of Polyalanine Peptides and Trp-Cage Folding
skos:notation
RIV/61388963:_____/11:00369244!RIV12-AV0-61388963
n10:predkladatel
n15:ico%3A61388963
n4:aktivita
n19:Z
n4:aktivity
Z(AV0Z40550506)
n4:cisloPeriodika
41
n4:dodaniDat
n9:2012
n4:domaciTvurceVysledku
n16:1136933 n16:7358946
n4:druhVysledku
n18:J
n4:duvernostUdaju
n8:S
n4:entitaPredkladatele
n13:predkladatel
n4:idSjednocenehoVysledku
201636
n4:idVysledku
RIV/61388963:_____/11:00369244
n4:jazykVysledku
n17:eng
n4:klicovaSlova
metadynamics; protein folding; molecular simulations; collective coordinates
n4:klicoveSlovo
n5:protein%20folding n5:molecular%20simulations n5:metadynamics n5:collective%20coordinates
n4:kodStatuVydavatele
US - Spojené státy americké
n4:kontrolniKodProRIV
[9602D15B7027]
n4:nazevZdroje
Journal of Physical Chemistry A
n4:obor
n14:CF
n4:pocetDomacichTvurcuVysledku
2
n4:pocetTvurcuVysledku
2
n4:rokUplatneniVysledku
n9:2011
n4:svazekPeriodika
115
n4:tvurceVysledku
Vondrášek, Jiří Vymětal, Jiří
n4:wos
000295700600037
n4:zamer
n11:AV0Z40550506
s:issn
1089-5639
s:numberOfPages
11
n6:doi
10.1021/jp2065612