Comment on: Triazoles bind the C-terminal domain of SMO: Illustration by docking and molecular dynamics simulations the binding between SMO and triazoles

Life Sciences ◽  
2019 ◽  
Vol 225 ◽  
pp. 132
Author(s):  
Paweł Kozielewicz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Terminal Domain ◽  
Dynamics Simulations

How calcium ion binding induces the conformational transition of the calmodulin N-terminal domain—an atomic level characterization

2019 ◽  
Vol 21 (36) ◽  
pp. 19795-19804 ◽  
Author(s):  
Likun Zhao ◽  
Luhua Lai ◽  
Zhuqing Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Calcium Ion ◽  
Conformational Transition ◽  
Atomic Level ◽  
Ion Binding ◽  
Terminal Domain ◽  
Calcium Ion Binding ◽  
Dynamics Simulations ◽  
Conformation Transition

The Ca2+ binding and triggering conformation transition of nCaM were detected in unbiased molecular dynamics simulations.

scholarly journals Molecular Dynamics Simulations of the FtsZ mutant G105S

2018 ◽  
Author(s):  
Vidyalakshmi C Muthukumar
Keyword(s):  
Molecular Dynamics ◽  
Atpase Activity ◽  
Molecular Dynamics Simulations ◽  
Binding Site ◽  
Homology Model ◽  
Nucleotide Binding ◽  
Intrinsically Disordered ◽  
Terminal Domain ◽  
Intrinsically Disordered Region ◽  
Dynamics Simulations

AbstractIn our previous studies we simulated FtsZ monomer and dimer in different nucleotide binding states. In our simulations, we had used the E.coli FtsZ homology model including the FtsZ Intrinsically Disordered Region (IDR). Our simulations revealed that FtsZ dynamics involves a key stage in which GTP binds to monomeric FtsZ and opens its nucleotide binding site which in turn favours polymerization. During dimerization, the C-terminal of the top monomer rotates considerably towards the bottom monomer. Such a rotation of the C-terminal domain leads to capture of the nucleotide by its N-terminal domain. In this study we simulate the FtsZ G105S mutant to see if it may have ATPase activity which was reported in a previous study.

scholarly journals Author Correction: Characterization of partially ordered states in the intrinsically disordered N-terminal domain of p53 using millisecond molecular dynamics simulations

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Pablo Herrera-Nieto ◽  
Adrià Pérez ◽  
Gianni De Fabritiis
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Partially Ordered ◽  
Intrinsically Disordered ◽  
Terminal Domain ◽  
Dynamics Simulations

An amendment to this paper has been published and can be accessed via a link at the top of the paper.

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