scholarly journals Cover Feature: Biochemical Characterization of Full‐Length Oncogenic BRAF V600E together with Molecular Dynamics Simulations Provide Insight into the Activation and Inhibition Mechanisms of RAF Kinases (ChemBioChem 22/2019)

ChemBioChem ◽  
2019 ◽  
Vol 20 (22) ◽  
pp. 2802-2802
Author(s):  
Nicholas Cope ◽  
Borna Novak ◽  
Christine Candelora ◽  
Kenneth Wong ◽  
Maria Cavallo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Biochemical Characterization ◽  
Full Length ◽  
Braf V600e ◽  
Dynamics Simulations ◽  
Insight Into

scholarly journals Biochemical Characterization of IMP-30, a Metallo-β-Lactamase with Enhanced Activity toward Ceftazidime

2013 ◽  
Vol 57 (10) ◽  
pp. 5122-5126 ◽  
Author(s):  
Kevin M. Pegg ◽  
Eleanor M. Liu ◽  
Alecander E. LaCuran ◽  
Peter Oelschlaeger
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Biochemical Characterization ◽  
Water Access ◽  
Important Family ◽  
The Past ◽  
Enhanced Activity ◽  
Dynamics Simulations

ABSTRACTIMP-type enzymes constitute a clinically important family of metallo-β-lactamases that has grown dramatically in the past decade to its current 45 known members. Here, we report the biochemical characterization of IMP-30 in comparison to IMP-1, from which it deviates by a single E59K mutation. Kinetics, MIC assays, docking, and molecular dynamics simulations support a scenario in which Lys59 interacts with the ceftazidime R1group, resulting in increased water access and enhanced turnover and MIC of ceftazidime.

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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