Abstract：
:We studied the structure and dynamics of star-shaped polymers by means of coarse-grained molecular dynamics simulations and analysis of structural transitions of semi-flexible macromolecules confined in nano-channels. The conformation of star arms in narrow channels is given by the channel width, arm flexibility and number of arms aligned together in the given region along the channel. We focused on the conformation transition, where all arms are initially stretched in one direction of the narrow channel and were interested in the process of how individual arms escape into a free volume region of channel. We found that the escape transition does not proceed from arm ends but progresses by extension of a loop starting from the branch point; the arms escape in individual steps and the extension of arms depends on how many arms align in parallel in the channel.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Račko D,Cifra Pdoi
10.1007/s00894-015-2735-9subject
Has Abstractpub_date
2015-07-01 00:00:00pages
186issue
7eissn
1610-2940issn
0948-5023journal_volume
21pub_type
杂志文章abstract：:Recently, great attention has been focused on using epoxy polymers in different fields such as aerospace, automotive, biotechnology, and electronics, owing to their superior properties. In this study, the classical molecular dynamics (MD) was used to simulate the cross linking of diglycidyl ether of bisphenol-A (DGEBA...
journal_title：Journal of molecular modeling
pub_type： 杂志文章
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abstract：:In order to understand the mechanisms of ligand binding and the interaction between the ligand and the bovine phenol sulfotransferase, (bSULT1A1, EC 2.8.2.1) a three-dimensional (3D) model of the bSULT1A1 is generated based on the crystal structure of the estrogen sulfotransferase (PDB code 1AQU) by using the InsightI...
journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-004-0225-6
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journal_title：Journal of molecular modeling
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更新日期：2013-12-01 00:00:00
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journal_title：Journal of molecular modeling
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-016-3101-2
更新日期：2016-10-01 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2011-07-01 00:00:00
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journal_title：Journal of molecular modeling
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journal_title：Journal of molecular modeling
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更新日期：2013-04-01 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2017-01-01 00:00:00
abstract：:In this theoretical study we used density functional theory to calculate the molecular and crystalline structures of sodium selenite. Our structural results were compared with experimental data. From the molecular structure we determined the ionization potential, electronic affinity, and global reactivity parameters l...
journal_title：Journal of molecular modeling
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doi：10.1007/s00894-010-0766-9
更新日期：2011-04-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-019-3985-8
更新日期：2019-04-25 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
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更新日期：2013-03-01 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2014-11-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-017-3564-9
更新日期：2017-12-22 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2019-06-13 00:00:00
abstract：:To date, no suitable vaccine or specific antiviral drug is available to treat Chikungunya viral (CHIKV) fever. Hence, it is essential to identify drug candidates that could potentially impede CHIKV infection. Here, we present the development of a homology model of nsP2 protein based on the crystal structure of the nsP...
journal_title：Journal of molecular modeling
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journal_title：Journal of molecular modeling
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更新日期：2017-03-01 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2016-09-01 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2011-06-01 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2015-04-01 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2016-04-01 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2020-01-06 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2006-03-01 00:00:00
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pub_type： 杂志文章
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更新日期：2020-09-22 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
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更新日期：2013-02-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-014-2428-9
更新日期：2014-09-01 00:00:00
abstract：:The geometric and electronic structure of tetracyanoethylene (TCNE)-aniline (donor-acceptor type) complex has been investigated in gas phase using ab initio and time dependent density functional theory calculations. Both the above calculations predict a composed structure for the complex, in which the interacting site...
journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-008-0443-4
更新日期：2009-08-01 00:00:00
