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4.820 Aktuelle Fachpublikationen in Journal of Physical Chemistry B
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Protein Influence on Charge-Asymmetry of the Primary Donor in Photosynthetic Bacterial Reaction Centers Containing a Heterodimer: Effects on Photophysical Properties and Electron Transfer
05.04.2013 | Michelle A. Harris; Craig A. Luehr; Kaitlyn M. Faries; Marc Wander; Lucas Kressel; Dewey Holten; Deborah K. Hanson; ..., Journal of Physical Chemistry B, 2013
The substantial electronic distinctions between bacteriochlorophyll (BChl) and its Mg-free analogue bacteriopheophytin (BPh) are exploited in two sets of Rhodobacter capsulatus reaction center (RC) mutants that contain a heterodimeric BChl–BPh primary electron donor (D). The BPh component of ...
Monitoring the Folding of Trp-Cage Peptide by Two-Dimensional Infrared (2DIR) Spectroscopy
05.04.2013 | Zaizhi Lai; Nicholas K. Preketes; Shaul Mukamel; Jin Wang, Journal of Physical Chemistry B, 2013
Protein folding is one of the most fundamental problems in modern molecular biology. Uncovering the detailed folding mechanism requires methods that can monitor the structures at high temporal and spatial resolution. Two-dimensional infrared (2DIR) spectroscopy is a new tool for studying ...
Study of the Structural Role of Gallium and Aluminum in 45S5 Bioactive Glasses by Molecular Dynamics Simulations
04.04.2013 | Gianluca Malavasi; Alfonso Pedone; Maria Cristina Menziani, Journal of Physical Chemistry B, 2013
The structural properties of phosphosilicate glasses based on the 45S5 Bioglass doped with gallium and aluminum (46.2 SiO2·24.3Na2O·26.9CaO·2.6P2O5·1.0X2O3, X = Ga or Al) are investigated by means of classical molecular dynamics simulations. Structural features of the two compositions are ...
Hydrogen-Bonding and the Dissolution Mechanism of Uracil in an Acetate Ionic Liquid: New Insights from NMR Spectroscopy and Quantum Chemical Calculations
04.04.2013 | João M. M. Araújo; Ana B. Pereiro; José N. Canongia Lopes; Luís P. N. Rebelo; Isabel M. Marrucho, Journal of Physical Chemistry B, 2013
The dissolution of uracil–a pyrimidine nucleic acid base–in the ionic liquid 1-ethyl-3-methylimidazolium acetate ([C2mim][CH3COO]) has been investigated by methods of 1H and 13C NMR spectroscopy, 1H–1H NOESY NMR spectroscopy, and quantum chemical calculations. The uracil–[C2mim][CH3COO] ...
Unraveling the Role of the Protein Environment for [FeFe]-Hydrogenase: A New Application of Coarse-Graining
04.04.2013 | Martin McCullagh; Gregory A. Voth, Journal of Physical Chemistry B, 2013
Hydrogenase enzymes are natural biocatalysts that might be harnessed to reduce the cost of hydrogen gas production. [FeFe]-hydrogenases are the most effective of three such enzymes at catalyzing H+ reduction. In this study, we develop and apply a novel combination of all-atom molecular ...
Reliable Oligonucleotide Conformational Ensemble Generation in Explicit Solvent for Force Field Assessment Using Reservoir Replica Exchange Molecular Dynamics Simulations
04.04.2013 | Niel M. Henriksen; Daniel R. Roe; Thomas E. Cheatham, III, Journal of Physical Chemistry B, 2013
Molecular dynamics force field development and assessment requires a reliable means for obtaining a well-converged conformational ensemble of a molecule in both a time-efficient and cost-effective manner. This remains a challenge for RNA because its rugged energy landscape results in slow ...
On the Effect of Varying Constraints in the Quantum Mechanics Only Modeling of Enzymatic Reactions: The Case of Acetylene Hydratase
04.04.2013 | Rong-Zhen Liao; Walter Thiel, Journal of Physical Chemistry B, 2013
Quantum mechanics only (QM-only) studies of enzymatic reactions employ a coordinate-locking scheme, in which certain key atoms at the periphery of the chosen cluster model are fixed to their crystal structure positions. We report a case study on acetylene hydratase to assess the uncertainties ...
Theoretical Size Distribution in Linear Step-Growth Polymerization for a Small Number of Reacting Species
04.04.2013 | Sándor Kéki; Miklós Zsuga; Ákos Kuki, Journal of Physical Chemistry B, 2013
The size distributions for the linear step-growth polymerization containing a relatively small number of molecules (in the range of 20–10000) have been calculated using computer simulations. Contrary to the most probable distribution of Flory, which predicts a continuous linear increase of ...
Fluorescence Properties of the Chromophore-Binding Domain of Bacteriophytochrome from Deinococcus radiodurans
03.04.2013 | Heli Lehtivuori; Ilona Rissanen; Heikki Takala; Jaana Bamford; Nikolai V. Tkachenko; Janne A. Ihalainen, Journal of Physical Chemistry B, 2013
Fluorescent proteins are versatile tools for molecular imaging. In this study, we report a detailed analysis of the absorption and fluorescence properties of the chromophore-binding domain from Deinococcus radiodurans and its D207H mutant. Using single photon counting and transient absorption ...
Large Fluorescence Response by Alcohol from a Bis(benzoxazole)–Zinc(II) Complex: The Role of Excited State Intramolecular Proton Transfer
03.04.2013 | Junfeng Wang; Qinghui Chu; Xiumin Liu; Chrys Wesdemiotis; Yi Pang, Journal of Physical Chemistry B, 2013
The formation of a bis(HBO) anion is known to turn on the fluorescence to give red emission, via controlling the excited-state intramolecular proton transfer (ESIPT). The poor stability of the formed anion, however, hampered its application. The anion stability is found to be greatly improved ...
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