scholarly journals Molecular dynamics simulations give insight into the conformational change, complex formation, and electron transfer pathway for cytochrome P450 reductase

2013 ◽  
Vol 22 (9) ◽  
pp. 1183-1195 ◽  
Author(s):  
Axel Sündermann ◽  
Chris Oostenbrink
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Cytochrome P450 ◽  
Complex Formation ◽  
Molecular Dynamics Simulations ◽  
Conformational Change ◽  
Cytochrome P450 Reductase ◽  
Electron Transfer Pathway ◽  
Dynamics Simulations ◽  
Insight Into

scholarly journals Effect of A22 on the Conformation of Bacterial Actin MreB

2019 ◽  
Vol 20 (6) ◽  
pp. 1304 ◽  
Author(s):  
Elvis Awuni ◽  
Yuguang Mu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Conformational Change ◽  
Active Site ◽  
Structural Changes ◽  
Dynamics Simulations ◽  
Hydrolysis Of ◽  
Insight Into

The mechanism of the antibiotic molecule A22 is yet to be clearly understood. In a previous study, we carried out molecular dynamics simulations of a monomer of the bacterial actin-like MreB in complex with different nucleotides and A22, and suggested that A22 impedes the release of Pi from the active site of MreB after the hydrolysis of ATP, resulting in filament instability. On the basis of the suggestion that Pi release occurs on a similar timescale to polymerization and that polymerization can occur in the absence of nucleotides, we sought in this study to investigate a hypothesis that A22 impedes the conformational change in MreB that is required for polymerization through molecular dynamics simulations of the MreB protofilament in the apo, ATP+, and ATP-A22+ states. We suggest that A22 inhibits MreB in part by antagonizing the ATP-induced structural changes required for polymerization. Our data give further insight into the polymerization/depolymerization dynamics of MreB and the mechanism of A22.

scholarly journals Insight into the origin of SARS-CoV-2 through structural analysis of receptor recognition: a molecular simulation study

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8718-8729
Author(s):  
Jixue Sun ◽  
Meijiang Liu ◽  
Na Yang
Keyword(s):  
Molecular Dynamics ◽  
Structural Analysis ◽  
Molecular Dynamics Simulations ◽  
Molecular Simulation ◽  
Simulation Study ◽  
Receptor Recognition ◽  
Dynamics Simulations ◽  
Insight Into

The origin of SARS-CoV-2 through structural analysis of receptor recognition was investigated by molecular dynamics simulations.

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