Thermodynamic integration network study of electron transfer: from proteins to aggregates
Literature Information
Sehee Na, Anna Bauß, Michael Langenmaier, Thorsten Koslowski
We describe electron transfer through the NrfHA nitrite reductase heterodimer using a thermodynamic integration scheme based upon molecular dynamics simulations. From the simulation data, we estimate two of the characteristic energies of electron transfer, the thermodynamic driving forces, ΔG, and the reorganization energies, λ. Using a thermodynamic network analysis, the statistical accuracy of the ΔG values can be enhanced significantly. Although the reaction free energies and activation barriers are hardly affected by protein aggregation, the complete reaction mechanism only emerges from the simulations of the dimer rather than focussing on the individual protein chains: it involves an equienergetic transprotein element of electron storage and conductivity.
Recommended Journals

Main Group Chemistry

Acta Metallurgica Sinica-English Letters

Journal of the Indian Institute of Science

Medicinal Chemistry Research

Herald of the Russian Academy of Sciences

NDT & E International

Electroanalysis

Heteroatom Chemistry

Critical Reviews in Solid State and Materials Sciences

Biocatalysis and Biotransformation
Related Literature
High frequency EPR investigations of gadolinium(III)-doped strontium aluminates
T. Nakamura, K. Kaiya, N. Takahashi, T. Matsuzawa, M. Ohta, C. C. Rowlands, G. M. Smith, P. C. Riedi
DOI: 10.1039/B008251L
Atomistic simulation and molecular dynamics of model systems for perfluorinated ionomer membranes
DOI: 10.1039/A905267D
Incorporation of magnesium in mesostructured and mesoporous aluminophosphates
DOI: 10.1039/B010029N
Solution self-assembly of fluorinated polymers, an overview
Marc Guerre, Gérald Lopez, Bruno Améduri, Mona Semsarilar, Vincent Ladmiral
DOI: 10.1039/D1PY00221J
Coordination of Cu+ and Cu2+ ions in ZSM-5 in the vicinity of two framework Al atoms
Dana Nachtigallová, Petr Nachtigall, Joachim Sauer
DOI: 10.1039/B100712M
Vapour phase hydrogenation of crotonaldehyde over magnesia-supported platinum–tin catalysts
Narcís Homs, Jordi Llorca, Pilar Ramírez de la Piscina, Francisco Rodríguez-Reinoso, Antonio Sepúlveda-Escribano, Joaquín Silvestre-Albero
DOI: 10.1039/B100770J
Positrons in doped pyrene
Tomasz Goworek, Czesław Rybka, Jan Wawryszczuk
DOI: 10.1039/B008826I
You might also like
What are the main uses of (3.beta.)-3-Hydroxy-N,N-dimethyl-chol-5-en-24-amide (CAS: 79066-03-8)?
(3.beta.)-3-Hydroxy-N,N-dimethyl-chol-5-en-24-amide (CAS: 79066-03-8) is primari...
What regulatory guidelines apply to 5-(aminomethyl)-2-methoxyphenol (CAS: 89702-89-6)?
5-(Aminomethyl)-2-methoxyphenol (CAS: 89702-89-6) is classified under GHS as a s...
What is Thieno[2,3-c]pyridin-7(6H)-one (CAS: 28981-13-7)?
Thieno[2,3-c]pyridin-7(6H)-one (CAS: 28981-13-7) is a heterocyclic organic compo...
Is 1-[(6-Methoxy-3-pyridinyl)methyl]-4-piperidinamine dihydrochloride (CAS: 1185311-28-7) safe?
1-[(6-Methoxy-3-pyridinyl)methyl]-4-piperidinamine dihydrochloride is generally ...
What regulatory guidelines apply to [(2E)-3-Phenyl-2-propen-1-yl]phosphonic acid (CAS: 146404-58-2)?
[(2E)-3-Phenyl-2-propen-1-yl]phosphonic acid (CAS: 146404-58-2) is regulated und...
What regulatory guidelines apply to 6-Bromo-7-methoxyquinoline (CAS: 1620515-86-7)?
6-Bromo-7-methoxyquinoline (CAS: 1620515-86-7) falls under the scope of the Glob...
What industries use (2R)-1-(1-Benzofuran-2-yl)-N-propyl-2-pentanamine (CAS: 260550-89-8)?
This compound is primarily used in the pharmaceutical industry for the developme...
What are the main uses of 1-Ethyl-7-[2-methyl-6-(4H-1,2,4-triazol-3-yl)-3-pyridinyl]-3,5-dihydropyrazino[2,3-b]pyrazin-2(1H)-one (CAS: 1228013-15-7)?
1-Ethyl-7-[2-methyl-6-(4H-1,2,4-triazol-3-yl)-3-pyridinyl]-3,5-dihydropyrazino[2...
Are there alternatives to {5-(Acryloylamino)-2-[(dimethylamino)methyl]phenyl}boronic acid (CAS: 1217500-78-1) in synthesis?
Alternative reagents such as 2-[(dimethylamino)methyl]phenylboronic acid or rela...
What is 3-(Piperidin-4-yloxy)pyridine (CAS: 310881-48-2)?
3-(Piperidin-4-yloxy)pyridine (CAS: 310881-48-2) is an organic compound with the...
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.


![(3E)-3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]dihydro-2(3H)-furanone structure (3E)-3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]dihydro-2(3H)-furanone structure](https://static.chemtradehub.com/structs/102/102271-49-8-cba7.webp)

