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231223s2009 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21154
|2 doi
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|a pubmed24n0615.xml
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|a (DE-627)NLM184497000
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|a (NLM)19009593
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|a DE-627
|b ger
|c DE-627
|e rakwb
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| 041 |
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|a eng
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| 100 |
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|a Lee, Jinhyuk
|e verfasserin
|4 aut
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| 245 |
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|a Beta-hairpin restraint potentials for calculations of potentials of mean force as a function of beta-hairpin tilt, rotation, and distance
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|c 2009
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 14.07.2009
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|a Date Revised 07.04.2009
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|a published: Print
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|a Citation Status MEDLINE
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|a 2008 Wiley Periodicals, Inc.
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|a We have developed a set of restraint potentials for beta-hairpin tilt relative to the membrane normal, beta-hairpin rotation around the beta-hairpin axis, and hairpin-hairpin distance. Such restraint potentials enable us to characterize the molecular basis of specific beta-hairpin tilt and rotation in membranes and hairpin-hairpin interactions at the atomic level by sampling their conformational space along these degrees of freedom, i.e., reaction coordinates, during molecular dynamics simulations. We illustrate the efficacy of the beta-hairpin restraint potentials by calculating the potentials of mean force (PMFs) as a function of tilt and rotation angles of protegrin-1 (PG-1), a beta-hairpin antimicrobial peptide, in an implicit membrane model. The peptide association in the membrane is also examined by calculating the PMFs as a function of distance between two PG-1 peptides in various dimer interfaces. These novel restraint potentials are found to perform well in each of these cases and are expected to be a useful means to study the microscopic driving forces of insertion, tilting, and rotation of beta-hairpin peptides in membranes as well as their association in aqueous solvent or membrane environments particularly when combined with explicit solvent models
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Research Support, U.S. Gov't, Non-P.H.S.
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| 650 |
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|a Antimicrobial Cationic Peptides
|2 NLM
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| 650 |
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|a protegrin-1
|2 NLM
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| 700 |
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|a Ham, Sihyun
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Im, Wonpil
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 30(2009), 8 vom: 02. Juni, Seite 1334-43
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:30
|g year:2009
|g number:8
|g day:02
|g month:06
|g pages:1334-43
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.21154
|3 Volltext
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