Latest Articles of The Journal of Physical Chemistry B


Structure-Based Exciton Hamiltonian and Dynamics for the Reconstituted Wild-type CP29 Protein Antenna Complex of the Photosystem II 10.1021/acs.jpcb.8b00032 2018-04-18 We provide an analysis of the pigment composition of reconstituted wild type CP29 complexes. The obtained stoichiometry of 9 ± 0.6 Chls a and 3 ± 0.6 Chls b per complex, with some possible heterogeneity in the carotenoid binding, is in agreement with 9 Chls a...
Serine–Lysine Peptides as Mediators for the Production of Titanium Dioxide: Investigating the Effects of Primary and Secondary Structures Using Solid-State NMR Spectroscopy and DFT Calculations 10.1021/acs.jpcb.8b00745 2018-04-18 A biomimetic approach to the formation of titania (TiO2) nanostructures is desirable because of the mild conditions required in this form of production. We have identified a series of serine–lysine peptides as candidates for the biomimetic production of TiO2 ...
β-N-Methylamino-l-alanine (BMAA) Not Involved in Alzheimer’s Disease 10.1021/acs.jpcb.8b01641 2018-04-17 β-N-Methylamino-l-alanine (BMAA) is a neurotoxic agent implicated in ALS as well as Parkinson’s and Alzheimer’s diseases. It is produced by blue-green algae and could find its way via fish and seafood into the human food supply. Isolation from biological samp...
Chromophore-Removal-Induced Conformational Change in Photoactive Yellow Protein Determined through Spectroscopic and X-ray Solution Scattering Studies 10.1021/acs.jpcb.8b01768 2018-04-17 Photoactive yellow protein (PYP) induces negative phototaxis in Halorhodospira halophila via photoactivation triggered by light-mediated chromophore isomerization. Chromophore isomerization proceeds via a volume-conserving isomerization mechanism due to the h...
Structure and Dynamics of Solvated Polymers near a Silica Surface: On the Different Roles Played by Solvent 10.1021/acs.jpcb.7b11753 2018-04-17 Whereas it is experimentally known that the inclusion of nanoparticles in hydrogels can lead to a mechanical reinforcement, a detailed molecular understanding of the adhesion mechanism is still lacking. Here we use coarse-grained molecular dynamics simulation...
Milieu-Initiated Inversion of the Aqueous Polyproline II/β Propensity in the Alanine Tripeptide: Aggregation Origin of the Onset of Amyloid Formation 10.1021/acs.jpcb.8b00612 2018-04-17 Extending our earlier analogous study of the alanine dipeptide (ADP), we have now analyzed the effect of the external environment on the polyproline II (P) and β relative energies, the P/β propensity, of the alanine tripeptide (ATP). Ab initio calculations of...
Method-Unifying View of Loop-Formation Kinetics in Peptide and Protein Folding 10.1021/acs.jpcb.8b00879 2018-04-17 Protein folding can be described as a probabilistic succession of events in which the peptide chain forms loops closed by specific amino acid residue contacts, herein referred to as loop nodes. To measure loop rates, several photophysical methods have been in...
Structure and Dynamics of DNA and RNA Double Helices Obtained from the CCG and GGC Trinucleotide Repeats 10.1021/acs.jpcb.8b01658 2018-04-17 Expansions of both GGC and CCG sequences lead to a number of expandable, trinucleotide repeat (TR) neurodegenerative diseases. Understanding of these diseases involves, among other things, the structural characterization of the atypical DNA and RNA secondary ...
Repair Activity of trans-Resveratrol toward 2′-Deoxyguanosine Radicals 10.1021/acs.jpcb.7b12100 2018-04-17 In the present study, the repair activity of trans-resveratrol toward 2′-deoxyguanosine (dGuo) radicals in polar and nonpolar solvents was studied using density functional theory. The hydrogen transfer/proton coupled electron transfer and single electron tran...
Stratification of Colloidal Particles on a Surface: Study by a Colloidal Probe Atomic Force Microscopy Combined with a Transform Theory 10.1021/acs.jpcb.8b01082 2018-04-17 Colloidal probe atomic force microscopy (CP-AFM) can be used for measuring force curves between the colloidal probe and the substrate in a colloidal suspension. In the experiment, an oscillatory force curve reflecting the layer structure of the colloidal part...

Structure-Based Exciton Hamiltonian and Dynamics for the Reconstituted Wild-type CP29 Protein Antenna Complex of the Photosystem II

10.1021/acs.jpcb.8b00032

2018-04-18

We provide an analysis of the pigment composition of reconstituted wild type CP29 complexes. The obtained stoichiometry of 9 ± 0.6 Chls a and 3 ± 0.6 Chls b per complex, with some possible heterogeneity in the carotenoid binding, is in agreement with 9 Chls a...

Serine–Lysine Peptides as Mediators for the Production of Titanium Dioxide: Investigating the Effects of Primary and Secondary Structures Using Solid-State NMR Spectroscopy and DFT Calculations

10.1021/acs.jpcb.8b00745

2018-04-18

A biomimetic approach to the formation of titania (TiO2) nanostructures is desirable because of the mild conditions required in this form of production. We have identified a series of serine–lysine peptides as candidates for the biomimetic production of TiO2 ...

β-N-Methylamino-l-alanine (BMAA) Not Involved in Alzheimer’s Disease

10.1021/acs.jpcb.8b01641

2018-04-17

β-N-Methylamino-l-alanine (BMAA) is a neurotoxic agent implicated in ALS as well as Parkinson’s and Alzheimer’s diseases. It is produced by blue-green algae and could find its way via fish and seafood into the human food supply. Isolation from biological samp...

Chromophore-Removal-Induced Conformational Change in Photoactive Yellow Protein Determined through Spectroscopic and X-ray Solution Scattering Studies

10.1021/acs.jpcb.8b01768

2018-04-17

Photoactive yellow protein (PYP) induces negative phototaxis in Halorhodospira halophila via photoactivation triggered by light-mediated chromophore isomerization. Chromophore isomerization proceeds via a volume-conserving isomerization mechanism due to the h...

Structure and Dynamics of Solvated Polymers near a Silica Surface: On the Different Roles Played by Solvent

10.1021/acs.jpcb.7b11753

2018-04-17

Whereas it is experimentally known that the inclusion of nanoparticles in hydrogels can lead to a mechanical reinforcement, a detailed molecular understanding of the adhesion mechanism is still lacking. Here we use coarse-grained molecular dynamics simulation...

Milieu-Initiated Inversion of the Aqueous Polyproline II/β Propensity in the Alanine Tripeptide: Aggregation Origin of the Onset of Amyloid Formation

10.1021/acs.jpcb.8b00612

2018-04-17

Extending our earlier analogous study of the alanine dipeptide (ADP), we have now analyzed the effect of the external environment on the polyproline II (P) and β relative energies, the P/β propensity, of the alanine tripeptide (ATP). Ab initio calculations of...

Method-Unifying View of Loop-Formation Kinetics in Peptide and Protein Folding

10.1021/acs.jpcb.8b00879

2018-04-17

Protein folding can be described as a probabilistic succession of events in which the peptide chain forms loops closed by specific amino acid residue contacts, herein referred to as loop nodes. To measure loop rates, several photophysical methods have been in...

Structure and Dynamics of DNA and RNA Double Helices Obtained from the CCG and GGC Trinucleotide Repeats

10.1021/acs.jpcb.8b01658

2018-04-17

Expansions of both GGC and CCG sequences lead to a number of expandable, trinucleotide repeat (TR) neurodegenerative diseases. Understanding of these diseases involves, among other things, the structural characterization of the atypical DNA and RNA secondary ...

Repair Activity of trans-Resveratrol toward 2′-Deoxyguanosine Radicals

10.1021/acs.jpcb.7b12100

2018-04-17

In the present study, the repair activity of trans-resveratrol toward 2′-deoxyguanosine (dGuo) radicals in polar and nonpolar solvents was studied using density functional theory. The hydrogen transfer/proton coupled electron transfer and single electron tran...

Stratification of Colloidal Particles on a Surface: Study by a Colloidal Probe Atomic Force Microscopy Combined with a Transform Theory

10.1021/acs.jpcb.8b01082

2018-04-17

Colloidal probe atomic force microscopy (CP-AFM) can be used for measuring force curves between the colloidal probe and the substrate in a colloidal suspension. In the experiment, an oscillatory force curve reflecting the layer structure of the colloidal part...