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5,049 Newest Publications in journal of physical chemistry b
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Revisiting the Mechanism of Neutral Hydrolysis of Esters: Water Autoionization Mechanisms with Acid or Base Initiation Pathways
16-05-2013 | Poliana Lima da Silva; Luciana Guimarães; Josefredo R. Pliego, Jr., Journal of Physical Chemistry B, 2013
The mechanism of neutral hydrolysis of ester has long been explored by theoretical studies. However, reliable theoretical calculations show that the usual bifunctional catalysis mechanism reported by different authors cannot explain the experimental kinetics. An important advance was recently ...
Encapsulation of Milk β-Lactoglobulin by Chitosan Nanoparticles
16-05-2013 | Daniel Agudelo; Shohreh Nafisi; Heidar-Ali Tajmir-Riahi, Journal of Physical Chemistry B, 2013
Naturally occurring polymers, such as chitosan, have been extensively studied as carriers for therapeutic protein and gene delivery systems. β-Lactoglobulin (β-LG) is a member of the lipocalin superfamily of transporters for small hydrophobic molecules. We examine the binding of milk ...
Experimental Evidence of Fermi Resonances in Isotopically Dilute Water from Ultrafast Broadband IR Spectroscopy
16-05-2013 | Luigi De Marco; Krupa Ramasesha; Andrei Tokmakoff, Journal of Physical Chemistry B, 2013
The vibrational dynamics of liquid water, which result from a complex interplay between internal molecular vibrations and the fluctuating hydrogen bond network, are fundamental to many physicochemical and biological processes. Using a new ultrafast broadband mid-infrared light source with ...
Fast Vortex-Assisted Self-Assembly of Carbon Nanoparticles on an Air–Water Interface
16-05-2013 | Marco-Tulio F. Rodrigues; Pulickel M. Ajayan; Glaura G. Silva, Journal of Physical Chemistry B, 2013
In this work a self-assembly technique is presented, allowing the fast formation of carbon black thin films. It consists in the controlled addition of a stable carbon material’s dispersion over the water surface, disturbed by a vortex. The vortex, although not essential for the film ...
NMR Relaxometry Study of the Interaction of Water with a Nafion Membrane under Acid, Sodium, and Potassium Forms. Evidence of Two Types of Bound Water
16-05-2013 | Feina Xu; Sébastien Leclerc; Daniel Canet, Journal of Physical Chemistry B, 2013
Through 1H NMR relaxometry techniques (determination of the spin–lattice relaxation time as a function of the NMR measurement frequency), we have investigated, on a molecular scale, the water behavior in Nafion NRE 212 under acid, sodium, and potassium forms, the latter arising from different ...
Ab Initio QM/MM Calculations Show an Intersystem Crossing in the Hydrogen Abstraction Step in Dealkylation Catalyzed by AlkB
16-05-2013 | Dong Fang; Richard L. Lord; G. Andrés Cisneros, Journal of Physical Chemistry B, 2013
AlkB is a bacterial enzyme that catalyzes the dealkylation of alkylated DNA bases. The rate-limiting step is known to be the abstraction of an H atom from the alkyl group on the damaged base by a FeIV-oxo species in the active site. We have used hybrid ab initio quantum mechanical/molecular ...
Mapping Molecular Orientation with Phase Sensitive Vibrationally Resonant Sum-Frequency Generation Microscopy
15-05-2013 | Yang Han; Varun Raghunathan; Ran-ran Feng; Hiroaki Maekawa; Chao-Yu Chung; Yuan Feng; Eric O. Potma; Nien-Hui Ge, Journal of Physical Chemistry B, 2013
We demonstrate a phase sensitive, vibrationally resonant sum-frequency generation (PSVR-SFG) microscope that combines high resolution, fast image acquisition speed, chemical selectivity, and phase sensitivity. Using the PSVR-SFG microscope, we generate amplitude and phase images of the ...
Molecular Mechanism of Misfolding and Aggregation of Aβ(13–23)
15-05-2013 | Sándor Lovas; Yuliang Zhang; Junping Yu; Yuri L. Lyubchenko, Journal of Physical Chemistry B, 2013
The misfolding and self-assembly of the amyloid-beta (Aβ) peptide into aggregates is a molecular signature of the development of Alzheimer’s disease, but molecular mechanisms of the peptide aggregation remain unknown. Here, we combined Atomic Force Microscopy (AFM) and Molecular Dynamics (MD) ...
Single Point Mutation Alters the Microstate Dynamics of Amyloid β-Protein Aβ42 as Revealed by Dihedral Dynamics Analyses
15-05-2013 | Liang Xu; Shengsheng Shan; Xicheng Wang, Journal of Physical Chemistry B, 2013
The aggregation of amyloid β-protein (Aβ) has been associated with the pathogenesis of Alzheimer’s disease. A number of single point mutations at residues A21, E22, D23, and M35 have been identified to show increased or decreased aggregation tendency. Although the effects of point mutations ...
Making Sense of Enthalpy of Vaporization Trends for Ionic Liquids: New Experimental and Simulation Data Show a Simple Linear Relationship and Help Reconcile Previous Data
15-05-2013 | Sergey P. Verevkin; Dzmitry H. Zaitsau; Vladimir N. Emel’yanenko; Andrei V. Yermalayeu; Christoph Schick; Hongjun Li ..., Journal of Physical Chemistry B, 2013
Vaporization enthalpy of an ionic liquid (IL) is a key physical property for applications of ILs as thermofluids and also is useful in developing liquid state theories and validating intermolecular potential functions used in molecular modeling of these liquids. Compilation of the data for a ...
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