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10.552 Aktuelle Fachpublikationen in Journal of Physical Chemistry B

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Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation

19.01.2018 | Raffaella Demichelis; Natalya A. Garcia; Paolo Raiteri; Riccardo Innocenti Malini; Colin L. Freeman; John H. Harding ..., Journal of Physical Chemistry B, 2018

A new force field has been derived for the aqueous calcium phosphate system that aims to reproduce the key thermodynamic properties of the system, including free energies of hydration of the ions and the solubility of the solid mineral phases. Interactions of three phosphate anions (PO43–, ...

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Hydrophilic Solvation Dominates the Terahertz Fingerprint of Amino Acids in Water

18.01.2018 | Alexander Esser; Harald Forbert; Federico Sebastiani; Gerhard Schwaab; Martina Havenith; Dominik Marx, Journal of Physical Chemistry B, 2018

Spectroscopy in the terahertz frequency regime is a sensitive tool to probe solvation-induced effects in aqueous solutions. Yet, a systematic understanding of spectral lineshapes as a result of distinct solvation contributions remains terra incognita. We demonstrate that modularization of amino ...

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Coarse-Grained Molecular Dynamics Force-Field for Polyacrylamide in Infinite Dilution Derived from Iterative Boltzmann Inversion and MARTINI Force-Field

18.01.2018 | Pallavi Banerjee; Sudip Roy; Nitish Nair, Journal of Physical Chemistry B, 2018

We present a mesoscale model of aqueous polyacrylamide in the infinitely dilute concentration regime, by combining an extant coarse-grained (CG) force-field, MARTINI, and the Iterative Boltzmann Inversion protocol (IBI). MARTINI force-field was used to retain the thermodynamics of solvation of ...

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A Novel Microemulsion Phase Transition: Toward the Elucidation of Third-Phase Formation in Spent Nuclear Fuel Reprocessing

18.01.2018 | Junju Mu; Ryuhei Motokawa; Kazuhiro Akutsu; Shotaro Nishitsuji; Andrew J. Masters, Journal of Physical Chemistry B, 2018

We present evidence that the transition between organic and third phases, which can be observed in the plutonium uranium reduction extraction (PUREX) process at high metal loading, is an unusual transition between two isotropic bicontinuous microemulsion phases. As this system contains so many ...

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Role of Bath Fluctuations in the Double-Excitation Manifold in Shaping the 2DES of Bacterial Reaction Centers at Low Temperature

17.01.2018 | Olga Rancova; Ryszard Jankowiak; Darius Abramavicius, Journal of Physical Chemistry B, 2018

Spectroscopically relevant properties in photosynthetic reaction centers change during charge separation. In this paper, we focus on incorporation of the complete set of environmental fluctuations in the modeling of the nonlinear spectra of molecular aggregates. The model is applied in ...

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Multi-Fractional Analysis of Molecular Diffusion in Polymer Multilayers by FRAP: A New Simulation-Based Approach

16.01.2018 | David Sustr; Antonín Hlaváček; Claus Duschl; Dmitry Volodkin, Journal of Physical Chemistry B, 2018

Comprehensive analysis of the multifractional molecular diffusion provides a deeper understanding of the diffusion phenomenon in the fields of material science, molecular and cell biology, advanced biomaterials, etc. Fluorescence recovery after photobleaching (FRAP) is commonly employed to probe ...

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Coexistence of Kosmotropic and Chaotropic Impacts of Urea on Water As Revealed by Terahertz Spectroscopy

16.01.2018 | Keiichiro Shiraga; Yuichi Ogawa; Koichiro Tanaka; Takashi Arikawa; Naotaka Yoshikawa; Masahito Nakamura; Katsuhiro A ..., Journal of Physical Chemistry B, 2018

Whether urea can serve as a kosmotrope or chaotrope has long been a topic of debate. In this study, broad-band THz spectroscopy (0.2–12 THz) of aqueous solutions of urea was used to characterize the hydration state and the hydrogen bond structure of water around urea. Three low-frequency ...

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Insight into the Role of the Hv1 C-Terminal Domain in Dimer Stabilization

16.01.2018 | Panisak Boonamnaj; Pornthep Sompornpisut, Journal of Physical Chemistry B, 2018

The voltage-gated proton-selective channel (Hv1) conducts protons in response to changes in membrane potential. The Hv1 protein forms dimers in the membrane. Crystal structures of Hv1 channels have revealed that the primary contacts between the two monomers are in the C-terminal domain (CTD), ...

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Dynamical Effects along the Bifurcation Pathway Control Semibullvalene Formation in Deazetization Reactions

16.01.2018 | Nilangshu Mandal; Ayan Datta, Journal of Physical Chemistry B, 2018

Post-transition-state dynamics during the deazetization of 3 resulting in two degenerate semibullvalenes (4 and 5) have been investigated with density functional theory (DFT) and quasi-classical trajectory (QCT) calculations. Removal of N2 from 3 occurs through a synchronous and concerted pathway ...

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Binding Specificity Determines the Cytochrome P450 3A4 Mediated Enantioselective Metabolism of Metconazole

12.01.2018 | Shulin Zhuang; Leili Zhang; Tingjie Zhan; Liping Lu; Lu Zhao; Haifei Wang; Joseph A. Morrone; Weiping Liu; Ruhong Zhou, Journal of Physical Chemistry B, 2018

Cytochrome P450 3A4 (CYP3A4) is a promiscuous enzyme, mediating the biotransformations of ∼50% of clinically used drugs, many of which are chiral molecules. Probing the interactions between CYP3A4 and chiral chemicals is thus essential for the elucidation of molecular mechanisms of ...

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