Abstract：
:We report ligand field molecular mechanics, density functional theory and semi-empirical studies on the binding of Cu(II) to GlyHisLys (GHK) peptide. Following exhaustive conformational searching using molecular mechanics, we show that relative energy and geometry of conformations are in good agreement between GFN2-xTB semi-empirical and B3LYP-D DFT levels. Conventional molecular dynamics simulation of Cu-GHK shows the stability of the copper-peptide binding over 100 ps trajectory. Four equatorial bonds in 3N1O coordination remain stable throughout simulation, while a fifth in apical position from C-terminal carboxylate is more fluxional. We also show that the automated conformer and rotamer search algorithm CREST is able to correctly predict the metal binding position from a starting point consisting of separated peptide, copper and water.
journal_name
Comput Biol Chemjournal_title
Computational biology and chemistryauthors
Alshammari N,Platts JAdoi
10.1016/j.compbiolchem.2020.107265subject
Has Abstractpub_date
2020-06-01 00:00:00pages
107265eissn
1476-9271issn
1476-928Xpii
S1476-9271(20)30200-0journal_volume
86pub_type
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journal_title：Computational biology and chemistry
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journal_title：Computational biology and chemistry
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journal_title：Computational biology and chemistry
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journal_title：Computational biology and chemistry
pub_type： 杂志文章
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journal_title：Computational biology and chemistry
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journal_title：Computational biology and chemistry
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journal_title：Computational biology and chemistry
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journal_title：Computational biology and chemistry
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pub_type： 杂志文章
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journal_title：Computational biology and chemistry
pub_type： 杂志文章
doi：10.1016/j.compbiolchem.2019.01.012
更新日期：2019-04-01 00:00:00
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journal_title：Computational biology and chemistry
pub_type： 杂志文章
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pub_type： 杂志文章
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journal_title：Computational biology and chemistry
pub_type： 杂志文章
doi：10.1016/j.compbiolchem.2019.107122
更新日期：2019-12-01 00:00:00
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journal_title：Computational biology and chemistry
pub_type： 杂志文章
doi：10.1016/j.compbiolchem.2020.107368
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abstract：:This article has been withdrawn at the request of the author(s) and/or editor. The Publisher apologizes for any inconvenience this may cause. The full Elsevier Policy on Article Withdrawal can be found at http://www.elsevier.com/locate/withdrawalpolicy. ...
journal_title：Computational biology and chemistry
pub_type： 撤回出版物
doi：10.1016/j.compbiolchem.2016.02.010
更新日期：2016-02-17 00:00:00
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journal_title：Computational biology and chemistry
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doi：10.1016/j.compbiolchem.2007.10.003
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journal_title：Computational biology and chemistry
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journal_title：Computational biology and chemistry
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更新日期：2019-06-01 00:00:00
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journal_title：Computational biology and chemistry
pub_type： 杂志文章
doi：10.1016/j.compbiolchem.2016.07.003
更新日期：2016-10-01 00:00:00
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journal_title：Computational biology and chemistry
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doi：10.1016/j.compbiolchem.2017.02.012
更新日期：2017-06-01 00:00:00
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journal_title：Computational biology and chemistry
pub_type： 杂志文章
doi：10.1016/j.compbiolchem.2010.12.005
更新日期：2011-02-01 00:00:00
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journal_title：Computational biology and chemistry
pub_type： 杂志文章
doi：10.1016/j.compbiolchem.2018.10.003
更新日期：2018-12-01 00:00:00
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journal_title：Computational biology and chemistry
pub_type： 杂志文章
doi：10.1016/s1476-9271(02)00097-x
更新日期：2003-02-01 00:00:00
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journal_title：Computational biology and chemistry
pub_type： 杂志文章
doi：10.1016/j.compbiolchem.2018.11.025
更新日期：2019-02-01 00:00:00
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journal_title：Computational biology and chemistry
pub_type： 杂志文章
doi：10.1016/j.compbiolchem.2019.03.017
更新日期：2019-06-01 00:00:00
abstract：BACKGROUND:Metastasis is the main cause of breast cancer (BC) lethality, especially in early stages, led to improvements in therapeutic procedures. Lately, by improvements in our perception of biological processes and immune system new classes of vaccines are emerged that grant us the opportunity of designing resolute ...
journal_title：Computational biology and chemistry
pub_type： 杂志文章
doi：10.1016/j.compbiolchem.2020.107231
更新日期：2020-04-01 00:00:00
