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Unbound Medicine.
(hydronium ion)
368 results
  • Differential expression of the long and truncated Hv1 isoforms in breast-cancer cells. [Journal Article]
    J Cell Physiol. 2020 Apr 23 [Online ahead of print]Ventura C, Leon IE, … Milesi V
  • Metabolic reprogramming of cancer cells results in a high production of acidic substances that must be extruded to maintain tumor-cell viability. The voltage-gated proton channel (Hv1) mediates highly selective effluxes of hydronium-ion (H+) that prevent deleterious cytoplasmic acidification. In the work described here, we demonstrated for the first time that the amino-terminal-truncated isoform …
  • Synthesis of a Counteranion-Stabilized Bis(silylium) Ion. [Journal Article]
    Angew Chem Int Ed Engl. 2020 Jun 22; 59(26):10523-10526.Wu Q, Roy A, … Oestreich M
  • The preparation of a molecule with two alkyl-tethered silylium-ion sites from the corresponding bis(hydrosilanes) by two-fold hydride abstraction is reported. The length of the conformationally flexible alkyl bridge is crucial as otherwise the hydride abstraction stops at the stage of a cyclic bissilylated hydronium ion. With an ethylene tether, the open form of the hydronium-ion intermediate is …
  • An organic/inorganic electrode-based hydronium-ion battery. [Journal Article]
    Nat Commun. 2020 Feb 19; 11(1):959.Guo Z, Huang J, … Wang Y
  • Hydronium-ion batteries are regarded as one of the most promising energy technologies as next-generation power sources, benefiting from their cost effectivity and sustainability merits. Herein, we propose a hydronium-ion battery which is based on an organic pyrene-4,5,9,10-tetraone anode and an inorganic MnO2@graphite felt cathode in an acid electrolyte. Its operation involves a quinone/hydroquin…
  • Mechanistic insights into artificial metalloenzymes towards imine reduction. [Journal Article]
    Phys Chem Chem Phys. 2019 Nov 14; 21(42):23408-23417.Feng H, Guo X, … Wei M
  • In the field of artificial metalloenzyme (ArM) catalysis, how to identify the critical factors affecting the catalytic activity and enantioselectivity remains a challenge. In this work, the mechanism of enantioselective reduction of imine catalyzed by using [Rh(Me4Cpbiot)Cl2]·S112H Sav (denoted as S112H) and [Rh(Me4Cpbiot)Cl2]·K121H Sav (denoted as K121H) was studied by using molecular dynamics (…
  • Quantum proton tunneling in multi-electron/-proton transfer electrode processes. [Journal Article]
    Faraday Discuss. 2019 Dec 16; 221:428-448.Sakaushi K
  • Quantum proton tunneling (QPT) in two representative multi-electron/-proton transfer electrode processes, i.e. hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR), was investigated using polycrystalline platinum (pcPt) and gold (pcAu) electrodes at 298 kelvin (K). To observe quantum effects in the electrode processes, the hydrogen/deuterium kinetic isotope effect constant ratio …
  • Temperature-dependent viscosity dominated transport control through AQP1 water channel. [Journal Article]
    J Theor Biol. 2019 11 07; 480:92-98.Kwang-Hua CW
  • We give a supplementary explanation for previous results about the exclusion of proton as well as hydronium (ion) transport through aquaporins (AQP1) via verified transition state theory by calculating the temperature-dependent viscosity for proton or hydronium (ion) transport through AQP1. We will demonstrate the temperature-dependent viscosity dominated transport control in AQP1 via the selecte…
  • Assessing Many-Body Effects of Water Self-Ions. II: H3O+(H2O)n Clusters. [Journal Article]
    J Chem Theory Comput. 2019 Sep 10; 15(9):4816-4833.Egan CK, Paesani F
  • The importance of many-body effects in the hydration of the hydronium ion (H3O+) is investigated through a systematic analysis of the many-body expansion of the interaction energy carried out at the coupled-cluster level of theory for the low-lying isomers of H3O+(H2O)n clusters with n = 1-5. This is accomplished by partitioning individual fragments extracted from the whole clusters into "groups"…
  • Molecular Modeling of Structure and Dynamics of Nafion Protonation States. [Journal Article]
    J Phys Chem B. 2019 08 08; 123(31):6882-6891.Sengupta S, Lyulin AV
  • We present the results of the atomistic molecular dynamics modeling of different protonation states of Nafion at varying hydration levels. Previous experiments have shown that the degree of deprotonation (DDP) of the sulfonic acid groups in a Nafion membrane varies significantly upon hydration. Our goal is to provide insights into the effects of variable protonation states and water content on th…
  • Quantifying the Stability of the Hydronium Ion in Organic Solvents With Molecular Dynamics Simulations. [Journal Article]
    Front Chem. 2019; 7:439.Chew AK, Van Lehn RC
  • The solution-phase stability of the hydronium ion catalyst significantly affects the rates of acid-catalyzed reactions, which are ubiquitously utilized to convert biomass to valuable chemicals. In this work, classical molecular dynamics simulations were performed to quantify the stability of hydronium and chloride ions by measuring their solvation free energies in water, 1,4-dioxane (DIOX), tetra…
  • Analysis of Correlated Dynamics in the Grotthuss Mechanism of Proton Diffusion. [Journal Article]
    J Phys Chem B. 2019 07 05; 123(26):5536-5544.Fischer SA, Gunlycke D
  • Using a large set of ab initio molecular dynamics trajectories we demonstrate that the mechanistic details of aqueous proton diffusion are insensitive to finite size effects. Furthermore, we show how correlation in the proton hopping direction is related to the presolvation of the hydronium ion. Specifically, we observe a dependence of the probability for the excess proton to return to its previo…
  • Water Bridges Conduct Sequential Proton Transfer in Photosynthetic Oxygen Evolution. [Journal Article]
    J Phys Chem B. 2019 05 30; 123(21):4487-4496.Brahmachari U, Gonthier JF, … Barry BA
  • Proton transfer using water bridges has been observed in bulk water, acid-base reactions, and several proton-translocating biological systems. In the photosynthetic water-oxidizing enzyme, photosystem II (PSII), protons from substrate water are transferred 35 Å from the Mn4CaO5 catalytic site to the chloroplast lumen. This process leads to acidification of the lumen and ATP synthesis. Water oxida…
  • Tuning the stability of alkoxyisopropyl protection groups. [Journal Article]
    Beilstein J Org Chem. 2019; 15:746-751.Liang Z, Koivikko H, … Heinonen P
  • Five different 2-alkoxypropan-2-yl groups are introduced as acid-labile protecting groups for the 5'- and 3'-hydroxy groups of a 2'-deoxynucleoside. All studied protecting groups were readily introduced with good to excellent yields using the appropriate enol ether as a reagent and 0.5 to 1 mol % p-toluenesulfonic acid as a catalyst. The protected compounds could be purified by silica gel column …
  • Impact of pH on Regulating Ion Encapsulation of Graphene Oxide Nanoscroll for Pressure Sensing. [Journal Article]
    Nanomaterials (Basel). 2019 Apr 04; 9(4)Zhao W, Wang L, … Li H
  • Recently, graphene oxide nanoscroll (GONS) has attracted much attention due to its excellent properties. Encapsulation of nanomaterials in GONS can greatly enhance its performance while ion encapsulation is still unexplored. Herein, various ions including hydronium ion (H₃O⁺), Fe3+, Au3+, and Zn2+ were encapsulated in GONSs by molecular combing acidic graphene oxide (GO) solution. No GONS was obt…
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