Journal of Physical Chemistry B
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#1Philip M. Kiefer (CU: University of Colorado Boulder)H-Index: 10
#2Snehasis Daschakraborty (CU: University of Colorado Boulder)H-Index: 13
Last. James T. Hynes ('ENS Paris': École Normale Supérieure)H-Index: 94
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Protonation of the strong base methylamine CH3NH2 by carbonic acid H2CO3 in aqueous solution, HOCOOH···NH2CH3 → HOCOO-···+HNH2CH3, has been previously studied ( J. Phys. Chem. B 2016, 109, 2271-2280; J. Phys. Chem. B 2016, 109, 2281-2290) via Car-Parinnello molecular dynamics. This proton transfer (PT) reaction within a hydrogen (H)-bonded complex was found to be barrierless and very rapid, with key reaction coordinates comprising the proton coordinate, the H-bond separation RON, and a solvent c...
#1Bianca Seidler (FSU: University of Jena)H-Index: 1
#2Maria Sittig (FSU: University of Jena)H-Index: 4
Last. Stefanie Gräfe (FSU: University of Jena)
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Cu(I) 4H-imidazolato complexes are excellent photosensitizers with broad and intense light absorption properties, based on an earth-abundant metal, and hold great promise as photosensitizers in artificial photosynthesis and for accumulation of redox equivalents. In this study, the excited-state relaxation dynamics of three novel heteroleptic Cu(I) 4H-imidazolato complexes with phenyl, tolyl, and mesityl side groups are systematically investigated by femtosecond and nanosecond time-resolved trans...
#1Nurjahan Khatun (Manipal University)H-Index: 1
#2Vimala SriduraiH-Index: 3
Last. Geetha G. NairH-Index: 28
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Tunability of fluorescence intensity is an essential parameter for enhancing the versatility of devices like emissive displays and solar cells. Soft photonic crystals, with their tunable photonic band gap (PBG), are highly sought-after systems for such purposes. Here, we report modulation of photoluminescence (PL) intensity in a fluorescent dye-doped blue phase liquid crystal, a 3D soft photonic crystal. On cooling, from the isotropic fluid phase, the PL intensity gets enhanced due to the overla...
#1Bridget Milorey (Drexel University)H-Index: 5
#2Harald Schwalbe (Goethe University Frankfurt)H-Index: 75
Last. Reinhard Schweitzer-Stenner (Drexel University)H-Index: 45
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Protein folding can be described as a motion of the polypeptide chain in a potential energy funnel, where the conformational manifold is narrowed as the chain traverses from a completely unfolded state until it reaches the folded (native) state. The initial folding stages set the tone for this process by substantially narrowing the manifold of accessible conformations. In an ideally unfolded state with no long-range stabilizing forces, local conformations (i.e., residual structures) are likely t...
#1Mina Ebrahimi (UT: University of Tehran)H-Index: 1
#2Masumeh Foroutan (UT: University of Tehran)H-Index: 17
In this study, we introduce a superfast biomimetic water channel mimicking the hydrophobicity scales of the Aquaporin (AQP) pore lining. Molecular dynamics simulation is used to scrutinize the impact of hydrophilic doping level in the nanotube and the water-wall interaction strength on water permeability. In the designed biomimetic channel, the constructive interplay of Lennard-Jones (LJ) e parameters and hydrophilic doping levels increased the possibility of ultrafast water transport. Moreover,...
#1T. Pace (LUC: Loyola University Chicago)
#2H. Rahmaninejad (VT: Virginia Tech)
Last. Peter M. Kekenes-Huskey (LUC: Loyola University Chicago)H-Index: 18
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Silica-based materials including zeolites are commonly used for wide-ranging applications including separations and catalysis. Substrate transport rates in these materials can significantly influence the efficiency of such applications. Two factors that contribute to transport rates include (1) the porosity of the silicate matrix and (2) nonbonding interactions between the diffusing species and the silicate surface. These contributions generally emerge from disparate length scales, namely, "micr...
#1Tatau Shimada (UTokyo: University of Tokyo)H-Index: 5
#2Norio Takenaka (Kyoto University)H-Index: 10
Last. Atsuo Yamada (Kyoto University)H-Index: 88
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Highly salt-concentrated aqueous solutions are a new class of electrolytes, which provide a wide potential window exceeding 3 V and, hence, realize possibly inexpensive, safe, and high-energy-density storage devices. Herein, we investigate the evolution of the coordination structure and electronic state depending on the salt concentration through soft X-ray emission spectroscopy and first-principles molecular dynamics calculations. Close to the concentration limit, categorized as a "hydrate melt...
#1Yalun Yu (UMD: University of Maryland, College Park)H-Index: 4
#2Jeffery B. Klauda (UMD: University of Maryland, College Park)H-Index: 35
Arabidopsis thaliana is an important model organism, which has attracted many biologists. While most research efforts have been on studying the genetics and proteins of this organism, a systematic study of its lipidomics is lacking. Here, we present a novel, asymmetric model of its cell membrane with its lipid composition consisting of five glycerophospholipids, two glycolipids, and sitosterol determined from multiple independent experiments. A typical lipid type in plant membranes is glycosyl i...
#1Xinyue Qiao (Chiba University)
#2Liang Qu (Chiba University)H-Index: 2
Last. Tyuji Hoshino (Chiba University)H-Index: 21
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Antibodies are crucial biomolecules that bring high therapeutic efficacy in medicine and accurate molecular detection in diagnosis. Many studies have been devoted to analyzing the antigen-antibody interaction from the importance of understanding the antibody recognition mechanism. However, most of the previous studies examined the characteristic of the antibody for interaction. It is also informative to clarify the significant antigen residues contributing to the binding. To characterize the mol...
#1Yi-Chuan Zhuang (NCU: National Central University)
#2Dong-Sheng Ye (NCU: National Central University)
Last. Hui-Hsu Gavin Tsai (NCU: National Central University)
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(KARI) catalyzes the conversion of (S)-2-acetolactate or (S)-2-aceto-2-hydroxybutyrate to 2,3-dihydroxy-3-alkylbutyrate, the second step in the biosynthesis of branched chain amino acids (BCAAs). Because the BCAA biosynthetic pathway is present in bacteria, plants, and fungi, but absent in animals, it is an excellent target for the development of new-generation antibiotics and herbicides. Nevertheless, the mechanism of the KARI-catalyzed reaction has not yet been fully solved. In this study, we ...
Top fields of study
Analytical chemistry
Inorganic chemistry
Materials science
Molecular dynamics