Insight into Protein–Polymer Conjugate Relaxation Dynamics: The Importance of Polymer Grafting

2020 ◽  
Vol 20 (6) ◽  
pp. 1900410 ◽  
Author(s):  
Daniela Russo ◽  
Chiara Pelosi ◽  
Frederik R. Wurm ◽  
Bernhard Frick ◽  
Jacques Ollivier ◽  
...  
Keyword(s):  
Polymer Grafting ◽  
Relaxation Dynamics ◽  
Protein Polymer ◽  
Polymer Conjugate ◽  
Insight Into

scholarly journals Insight into Inhibitor Binding in the Eukaryotic Proteasome: Computations of the 20S CP

2018 ◽  
Vol 19 (12) ◽  
pp. 3858
Author(s):  
Milan Hodošček ◽  
Nadia Elghobashi-Meinhardt
Keyword(s):  
Electrostatic Interactions ◽  
Active Sites ◽  
Sampling Period ◽  
Md Simulations ◽  
Structural Features ◽  
Relaxation Dynamics ◽  
Inhibitor Binding ◽  
Computational Analyses ◽  
Insight Into ◽  
Proteolytic Chamber

A combination of molecular dynamics (MD) simulations and computational analyses uncovers structural features that may influence substrate passage and exposure to the active sites within the proteolytic chamber of the 20S proteasome core particle (CP). MD simulations of the CP reveal relaxation dynamics in which the CP slowly contracts over the 54 ns sampling period. MD simulations of the SyringolinA (SylA) inhibitor within the proteolytic B 1 ring chamber of the CP indicate that favorable van der Waals and electrostatic interactions account for the predominant association of the inhibitor with the walls of the proteolytic chamber. The time scale required for the inhibitor to travel from the center of the proteolytic chamber to the chamber wall is on the order of 4 ns, accompanied by an average energetic stabilization of approximately −20 kcal/mol.

Further Insight into the Relaxation Dynamics of Photoexcited I-(H2O)nClusters

2003 ◽  
Vol 125 (33) ◽  
pp. 9904-9905 ◽  
Author(s):  
Qadir K. Timerghazin ◽  
Gilles H. Peslherbe
Keyword(s):  
Relaxation Dynamics ◽  
Insight Into

Site-specific in situ growth of a cyclized protein-polymer conjugate with improved stability and tumor retention

Biomaterials ◽  
2015 ◽  
Vol 47 ◽  
pp. 13-19 ◽  
Author(s):  
Jin Hu ◽  
Wenguo Zhao ◽  
Yan Gao ◽  
Mengmeng Sun ◽  
Yen Wei ◽  
...  
Keyword(s):  
In Situ Growth ◽  
Site Specific ◽  
Protein Polymer ◽  
Polymer Conjugate ◽  
Improved Stability ◽  
Tumor Retention

Nanoscale Proteinosomes Fabricated by Self-Assembly of a Supramolecular Protein–Polymer Conjugate

2017 ◽  
Vol 28 (2) ◽  
pp. 636-641 ◽  
Author(s):  
Guangda Han ◽  
Jin-Tao Wang ◽  
Xiaotian Ji ◽  
Li Liu ◽  
Hanying Zhao
Keyword(s):  
Self Assembly ◽  
Protein Polymer ◽  
Polymer Conjugate

scholarly journals New insight into the potential energy landscape and relaxation pathways of photoexcited aniline from CASSCF and XMCQDPT2 electronic structure calculations

2014 ◽  
Vol 16 (7) ◽  
pp. 3122-3133 ◽  
Author(s):  
Matthieu Sala ◽  
Oliver M. Kirkby ◽  
Stéphane Guérin ◽  
Helen H. Fielding
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Excited States ◽  
Energy Landscape ◽  
Electronic Structure Calculations ◽  
Relaxation Dynamics ◽  
Potential Energy Landscape ◽  
Structure Calculations ◽  
Insight Into

New insight into the nonadiabatic relaxation dynamics of aniline following excitation to its first three singlet excited states, 11ππ*, 11π3s/πσ* and 21ππ*.

Insight into the light-induced spin crossover of [Fe(bpy)3]2+ in aqueous solution from molecular dynamics simulation of d–d excited states

2016 ◽  
Vol 18 (6) ◽  
pp. 4789-4799 ◽  
Author(s):  
Satoru Iuchi ◽  
Nobuaki Koga
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Excited States ◽  
Spin Crossover ◽  
Dynamics Simulation ◽  
Relaxation Dynamics ◽  
Dynamics Simulations ◽  
Insight Into

Lifetimes of triplet d–d states were evaluated through molecular dynamics simulations to gain insight into relaxation dynamics of aqueous [Fe(bpy)3]2+.

scholarly journals Transforming protein-polymer conjugate purification by tuning protein solubility

2019 ◽  
Vol 10 (1) ◽  
Author(s):  
Stefanie L. Baker ◽  
Aravinda Munasinghe ◽  
Bibifatima Kaupbayeva ◽  
Nin Rebecca Kang ◽  
Marie Certiat ◽  
...  
Keyword(s):  
Ammonium Sulfate ◽  
Protein Solubility ◽  
Single Species ◽  
Salt Solutions ◽  
Dynamic Simulations ◽  
Salting Out ◽  
Polymer Conjugates ◽  
Protein Polymer ◽  
Polymer Conjugate ◽  
The Impact

Abstract Almost all commercial proteins are purified using ammonium sulfate precipitation. Protein-polymer conjugates are synthesized from pure starting materials, and the struggle to separate conjugates from polymer, native protein, and from isomers has vexed scientists for decades. We have discovered that covalent polymer attachment has a transformational effect on protein solubility in salt solutions. Here, protein-polymer conjugates with a variety of polymers, grafting densities, and polymer lengths are generated using atom transfer radical polymerization. Charged polymers increase conjugate solubility in ammonium sulfate and completely prevent precipitation even at 100% saturation. Atomistic molecular dynamic simulations show the impact is driven by an anti-polyelectrolyte effect from zwitterionic polymers. Uncharged polymers exhibit polymer length-dependent decreased solubility. The differences in salting-out are then used to simply purify mixtures of conjugates and native proteins into single species. Increasing protein solubility in salt solutions through polymer conjugation could lead to many new applications of protein-polymer conjugates.

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