scholarly journals Smoothed Potential MD Simulations for Dissociation Kinetics of Etoposide To Unravel Isoform Specificity in Targeting Human Topoisomerase II

2019 ◽  
Vol 59 (9) ◽  
pp. 4007-4017 ◽  
Author(s):  
Jissy A. Kuriappan ◽  
Neil Osheroff ◽  
Marco De Vivo
Keyword(s):  
Topoisomerase Ii ◽  
Md Simulations ◽  
Dissociation Kinetics ◽  
Isoform Specificity ◽  
Kinetics Of

Accelerating water dissociation kinetics of Ni3N by tuning interfacial orbital coupling

Nano Research ◽  
2021 ◽  
Author(s):  
Yishang Wu ◽  
Yufang Xie ◽  
Shuwen Niu ◽  
Yipeng Zang ◽  
Jinyan Cai ◽  
...  
Keyword(s):  
Water Dissociation ◽  
Dissociation Kinetics ◽  
Kinetics Of

scholarly journals High-resolution view of HIV-1 reverse transcriptase initiation complexes and inhibition by NNRTI drugs

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Betty Ha ◽  
Kevin P. Larsen ◽  
Jingji Zhang ◽  
Ziao Fu ◽  
Elizabeth Montabana ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
Viral Entry ◽  
Reverse Transcription ◽  
Molecular Mechanisms ◽  
Dissociation Kinetics ◽  
Structural Mechanism ◽  
Medium Resolution ◽  
Kinetics Of ◽  
Hiv 1

AbstractReverse transcription of the HIV-1 viral RNA genome (vRNA) is an integral step in virus replication. Upon viral entry, HIV-1 reverse transcriptase (RT) initiates from a host tRNALys3 primer bound to the vRNA genome and is the target of key antivirals, such as non-nucleoside reverse transcriptase inhibitors (NNRTIs). Initiation proceeds slowly with discrete pausing events along the vRNA template. Despite prior medium-resolution structural characterization of reverse transcriptase initiation complexes (RTICs), higher-resolution structures of the RTIC are needed to understand the molecular mechanisms that underlie initiation. Here we report cryo-EM structures of the core RTIC, RTIC–nevirapine, and RTIC–efavirenz complexes at 2.8, 3.1, and 2.9 Å, respectively. In combination with biochemical studies, these data suggest a basis for rapid dissociation kinetics of RT from the vRNA–tRNALys3 initiation complex and reveal a specific structural mechanism of nucleic acid conformational stabilization during initiation. Finally, our results show that NNRTIs inhibit the RTIC and exacerbate discrete pausing during early reverse transcription.

scholarly journals Thermodynamics and kinetics of the amyloid-β peptide revealed by Markov state models based on MD data in agreement with experiment

2021 ◽  
Author(s):  
Arghadwip Paul ◽  
Suman Samantray ◽  
Marco Anteghini ◽  
Mohammed Khaled ◽  
Birgit Strodel
Keyword(s):  
Amyloid Β ◽  
Md Simulations ◽  
Amyloid Β Peptide ◽  
Intrinsically Disordered ◽  
Thermodynamics And Kinetics ◽  
Markov State ◽  
Markov State Models ◽  
State Models ◽  
Kinetics Of

The convergence of MD simulations is tested using varying measures for the intrinsically disordered amyloid-β peptide (Aβ). Markov state models show that 20–30 μs of MD is needed to reliably reproduce the thermodynamics and kinetics of Aβ.

Effects of Charcoal on Dissociation Kinetics of Nuclear and Cytosolic Steroid-Receptor Complexes from Hen Oviduct

1990 ◽  
Vol 10 (3-4) ◽  
pp. 137-148
Author(s):  
Adele J. Wolfson ◽  
Michele R. Hutchison ◽  
Janey S. Andrews ◽  
Kathleen J. Merriam
Keyword(s):  
Steroid Receptor ◽  
Dissociation Kinetics ◽  
Receptor Complexes ◽  
Kinetics Of

Fractal binding and dissociation kinetics of prion proteins on biosensor surfaces

2009 ◽  
Vol 207 (1) ◽  
pp. 5-22
Author(s):  
Reema Taneja ◽  
Kennon C. Shelton ◽  
Ajit Sadana
Keyword(s):  
Prion Proteins ◽  
Dissociation Kinetics ◽  
Kinetics Of
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