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(hydronium ion)
355 results
  • Temperature-dependent viscosity dominated transport control through AQP1 water channel. [Journal Article]
    J Theor Biol 2019; 480:92-98Kwang-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; 15(9):4816-4833Egan 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; 123(31):6882-6891Sengupta 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; 7:439Chew 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; 123(26):5536-5544Fischer 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; 123(21):4487-4496Brahmachari 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…
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