Three steps to gold: mechanism of protein adsorption revealed by Brownian and molecular dynamics simulations
Literature Information
D. B. Kokh
The addition of three N-terminal histidines to β-lactamase inhibitor protein was shown experimentally to increase its binding potency to an Au(111) surface substantially but the binding mechanism was not resolved. Here, we propose a complete adsorption mechanism for this fusion protein by means of a multi-scale simulation approach and free energy calculations. We find that adsorption is a three-step process: (i) recognition of the surface predominantly by the histidine fusion peptide and formation of an encounter complex facilitated by a reduced dielectric screening of water in the interfacial region, (ii) adsorption of the protein on the surface and adoption of a specific binding orientation, and (iii) adaptation of the protein structure on the metal surface accompanied by induced fit. We anticipate that the mechanistic features of protein adsorption to an Au(111) surface revealed here can be extended to other inorganic surfaces and proteins and will therefore aid the design of specific protein–surface interactions.
Related Literature
Enhanced field emission property of a novel Al2O3nanoparticle-decorated tubular SiC emitter with low turn-on and threshold field
H. Cui, L. Gong, G. Z. Yang, Y. Sun, J. Chen, C. X. Wang
DOI: 10.1039/C0CP01313G
Photoionization of 2-pyridone and 2-hydroxypyridine
J. C. Poully, J. P. Schermann, N. Nieuwjaer, F. Lecomte, G. Grégoire, C. Desfrançois, G. A. Garcia, L. Nahon, D. Nandi, L. Poisson, M. Hochlaf
DOI: 10.1039/B923630A
Rotational dynamics of positively and negatively charged solutes in ionic liquid and viscous molecular solvent studied by time-resolved fluorescence anisotropy measurements
Dinesh Chandra Khara, Anunay Samanta
DOI: 10.1039/B925099A
Conformations and vibrational spectra of a model tripeptide: change of secondary structure upon micro-solvation
Hui Zhu, Martine Blom, Isabel Compagnon, Anouk M. Rijs, Santanu Roy, Gert von Helden, Burkhard Schmidt
DOI: 10.1039/B926413B
A novel stabilisation model for rutheniumnanoparticles in imidazolium ionic liquids: in situ spectroscopic and labelling evidence
Paul S. Campbell, Catherine C. Santini, Denis Bouchu, Bernard Fenet, Karine Philippot, Bruno Chaudret, Agílio A. H. Pádua, Yves Chauvin
DOI: 10.1039/B925329G
Extra-framework aluminium species in hydrated faujasitezeolite as investigated by two-dimensional solid-state NMR spectroscopy and theoretical calculations
Shenhui Li, Anmin Zheng, Yongchao Su, Hanjun Fang, Wanling Shen, Zhiwu Yu, Lei Chen, Feng Deng
DOI: 10.1039/B915401A
Protein adsorption onto CF3-terminated oligo(ethylene glycol) containing self-assembled monolayers (SAMs): the influence of ionic strength and electrostatic forces
Nelly Bonnet, David O'Hagan, Georg Hähner
DOI: 10.1039/B923065N
Structure and stability of one-dimensional o-phthalaldehyde lines on the Si(100)-2 × 1:H surface
Jin-Ho Choi, Jun-Hyung Cho
DOI: 10.1039/C0CP01284J
You might also like
What is 1-(2,4,6-Trifluorophenyl)ethanol (CAS: 1250113-83-7)?
1-(2,4,6-Trifluorophenyl)ethanol is an organic compound with the CAS number 1250...
Is 1-(2,4-Dimethoxybenzyl)-4-(hydroxymethyl)-2-pyrrolidinone (CAS: 919111-34-5) safe?
1-(2,4-Dimethoxybenzyl)-4-(hydroxymethyl)-2-pyrrolidinone (CAS: 919111-34-5) is ...
What are the physical and chemical properties of (7S,15R)-6β,15-Diacetoxy-7α,20-epoxy-7-hydroxykaura-2,16-dien-1-one (CAS: 51419-51-3)?
(7S,15R)-6β,15-Diacetoxy-7α,20-epoxy-7-hydroxykaura-2,16-dien-1-one is a crystal...
What regulatory guidelines apply to rac-ethyl (1r,4r)-4-hydroxycyclohexane-1-carboxylate, trans (CAS: 3618-04-0)?
The compound rac-ethyl (1r,4r)-4-hydroxycyclohexane-1-carboxylate, trans (CAS: 3...
What is the market or research trend for 2-(2,4-Difluorophenoxy)-3-nitropyridine (CAS: 175135-62-3)?
The market for 2-(2,4-Difluorophenoxy)-3-nitropyridine (CAS: 175135-62-3) is cur...
What are the main uses of 6-Diazo-5-oxo-L-norleucine (CAS: 157-03-9)?
The main uses of 6-Diazo-5-oxo-L-norleucine (CAS: 157-03-9) include research in ...
What precautions should be taken when handling 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) (CAS: 173308-19-5)?
When handling 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) (CAS: 173308-19-5), i...
How is 5-Methylimidazo[1,2-a]pyridine-3-carbaldehyde (CAS: 178488-37-4) typically synthesized?
5-Methylimidazo[1,2-a]pyridine-3-carbaldehyde (CAS: 178488-37-4) can be synthesi...
Are there alternatives to 2,4,6-Trihydroxyisophthalaldehyde (CAS: 4396-13-8) in synthesis?
There are alternative reagents that can be used in the synthesis of 2,4,6-Trihyd...
What is (2Z)-3-(5-Fluoro-1H-indol-3-yl)-2-sulfanylacrylic acid (CAS: 179461-52-0)?
(2Z)-3-(5-Fluoro-1H-indol-3-yl)-2-sulfanylacrylic acid is a chemical compound wi...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![Imidazo[1,5-a]pyrazine structure Imidazo[1,5-a]pyrazine structure](https://static.chemtradehub.com/structs/274/274-49-7-d749.webp)
![9,9'-Spirobi[fluoren]-2-amine structure 9,9'-Spirobi[fluoren]-2-amine structure](https://static.chemtradehub.com/structs/118/118951-68-1-0d14.webp)
![4-{1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}morpholine structure 4-{1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}morpholine structure](https://static.chemtradehub.com/structs/120/1206594-08-2-7afb.webp)

