☆ 4.6 Article

Entropy of Molecular Binding at Solvated Mineral Surfaces

JOURNAL OF PHYSICAL CHEMISTRY C (2014)

期刊

JOURNAL OF PHYSICAL CHEMISTRY C

卷 118, 期 3, 页码 1506-1514

出版社

AMER CHEMICAL SOC

DOI: 10.1021/jp407122u

关键词

-

类别

Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary

资金

Engineering and Physical Sciences Research Council [EP/I001514/1]
Programme Grant funds the Materials Interface with Biology (MIB) consortium
EPSRC [EP/D504872]
EPSRC [EP/I001514/1] Funding Source: UKRI
Engineering and Physical Sciences Research Council [EP/D504872/1, EP/I001514/1] Funding Source: researchfish

向作者/读者索取更多资源

Protocol

Reagent

摘要

We present thermodynamic integration simulations for the binding of mannose and methanoic acid onto the {10.4} calcite surface producing free energy of binding values of -2.89 and -1.64 kJ mol(-1), respectively. We extract the entropy of binding from vacuum-based simulations and use these values to determine the entropy of binding for surface water molecules which is similar to 6 J mol(-1) K-1.

作者

我是这篇论文的作者

点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.6

评分不足

次要评分

新颖性

-

重要性

-

科学严谨性

-

评价这篇论文

推荐

Article Nanoscience & Nanotechnology

In Situ Observation of Chemically Induced Protein Denaturation at Solvated Interfaces

Peter Niraj Nirmalraj, Marta D. Rossell, Walid Dachraoui, Damien Thompson, Michael Mayer

Summary: This study demonstrates the use of liquid-based atomic force microscope and graphene liquid-cell-based scanning transmission electron microscope to observe chemically induced protein unfolding. The results show that fully folded ferritin proteins transform into rings after urea treatment but not after guanidinium treatment. Nanorings are a specific signature of denaturation of holo-ferritins after exposure to sufficiently high urea concentrations. The study also suggests that electrostatic destabilization triggers denaturation of ferritin as urea makes direct contact with the protein and disrupts the water H-bonding network in the ferritin solvation shell.

ACS APPLIED MATERIALS & INTERFACES (2023)

添加到收藏夹

Article Chemistry, Medicinal

Kinematic Vibrational Entropy Assessment and Analysis of SARS CoV-2 Main Protease

Xiyu Chen, Sigrid Leyendecker, Henry van den Bedem

Summary: The conformation of a protein affects its function and interaction with ligands, with entropy playing a crucial role. This study presents a method to estimate the vibrational entropy of proteins using kinematic flexibility analysis, providing insights into protein-ligand binding.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Molecular Scale Structure and Kinetics of Layer-by-Layer Peptide Self-Organization at Atomically Flat Solid Surfaces

Ayhan Yurtsever, Linhao Sun, Kaito Hirata, Takeshi Fukuma, Siddharth Rath, Hadi Zareie, Shinji Watanabe, Mehmet Sarikaya

Summary: Understanding the mechanisms of self-organization of short peptides is important for the formation of crystalline biomolecular systems and their practical applications. This study focused on the self-organization process of a graphite-binding dodecapeptide on a graphite surface. The observations revealed the formation of homogeneous and heterogeneous layers, with transient crystalline phases, and provided insights into the surface behavior of short peptides on solids.

ACS NANO (2023)

添加到收藏夹

Article Chemistry, Physical

Entropy drives the adsorption of xyloglucan to cellulose surfaces-A molecular dynamics study

Saina Kishani, Tobias Benselfelt, Lars Wagberg, Jakob Wohlert

Summary: This study investigated the thermodynamics of the adsorption of xyloglucan (XG) to cellulose surfaces at different temperatures using molecular dynamics simulations. The results showed that adsorption near room temperature is an endothermic process driven by the entropy of released interfacial water molecules. In the case of native cellulose, adsorption became exothermic at higher temperatures, while the interactions between water and charged groups of oxidized cellulose hindered this transition.

JOURNAL OF COLLOID AND INTERFACE SCIENCE (2021)

添加到收藏夹

Article Astronomy & Astrophysics

Extremal surfaces and thin-shell wormholes

Mariano Chernicoff, Gaston Giribet, Emilio Rubin de Celis

Summary: This study examines extremal surfaces in a traversable wormhole geometry and their use in calculating holographic entanglement entropy. It analyzes different configurations to explore the phase transitions in the dual theory.

PHYSICAL REVIEW D (2022)

添加到收藏夹

Article Astronomy & Astrophysics

Defect extremal surfaces for entanglement negativity

Debarshi Basu, Himanshu Parihar, Vinayak Raj, Gautam Sengupta

Summary: This article proposes a doubly holographic version of the semiclassical island formula for calculating the entanglement negativity in the framework of the defect AdS/BCFT correspondence. By comparing the DES proposal with the semiclassical island formula, we investigate the entanglement negativity in various scenarios and obtain the analogs of the Page curves.

PHYSICAL REVIEW D (2023)

添加到收藏夹

Article Chemistry, Multidisciplinary

Characterizing Chelation at Surfaces by Charge Tunneling

Yuan Li, Samuel E. Root, Lee Belding, Junwoo Park, Jeff Rawson, Hyo Jae Yoon, Mostafa Baghbanzadeh, Philipp Rothemund, George M. Whitesides

Summary: This paper presents a surface analysis technique using the EGaIn junction to measure tunneling current densities through SAMs terminated in a chelating group. The results allow for characterization of SAM composition and reaction kinetics, with comparisons made between different measurement methods like XPS. The study demonstrates the stability of bound metal ions, the effect on current density, and the comparison of dissociation constants measured through different techniques.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

添加到收藏夹

Article Chemistry, Physical

Mean first-passage times for solvated LiCN isomerization at intermediate to high temperatures

Micha M. Schleeh, Johannes Reiff, Pablo L. Garcia-Mueller, Rosa M. Benito, Florentino Borondo, Joerg Main, Rigoberto Hernandez

Summary: This paper investigates the behavior of a particle in a solvent, showing that the reaction rate of the particle in a diluted solvent is slower due to the lack of energy transfer through collisions. The flux-over-population reaction rate constant initially increases with increasing solvent density before decreasing again. By using Langevin dynamics and mean first-passage times (MFPTs), the authors observe the Kramers turnover phenomenon in the backward reaction of LiNC LiCN isomerization at intermediate and high temperatures. The results are in good agreement with the Pollak-Grabert-Hanggi (PGH) reaction rates at lower temperatures. Additionally, a square root behavior of the reaction rate is found at high temperatures. The comparison of methods in the intermediate- and high-temperature regimes suggests increased accuracy ranges for both the PGH and MFPT approaches.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Synthesis and Characterization of Solvated LanthanideTris(trimethylsilyl)siloxides

Timothy J. Boyle, Fernando Guerrero, Roger E. Cramer, Paris C. Reuel, Daniel M. Boye, Henry L. Brooks

Summary: In an effort to develop precursors for lanthanide silicate materials, this study synthesized precursor compounds and characterized their crystal structures. The compounds exhibited different structures, mainly due to the different coordination geometries of the metal centers. Additionally, different derivatives were obtained under different reaction conditions, and these compounds showed good stability in solution. Spectral measurements showed that these compounds displayed luminescent properties in the visible range.

INORGANIC CHEMISTRY (2022)

添加到收藏夹

Article Multidisciplinary Sciences

Quantum effects in thermal reaction rates at metal surfaces

Dmitriy Borodin, Nils Hertl, G. Barratt Park, Michael Schwarzer, Jan Fingerhut, Yingqi Wang, Junxiang Zuo, Florian Nitz, Georgios Skoulatakis, Alexander Kandratsenka, Daniel J. Auerbach, Dirk Schwarzer, Hua Guo, Theofanis N. Kitsopoulos, Alec M. Wodtke

Summary: Developing accurate theories for predicting rates of chemical reactions at metal surfaces, particularly in industrial catalysis, is of great interest. Conventional methods lack experimental validation and contain approximations. This study presents experimentally derived thermal rate constants for hydrogen atom recombination on platinum single-crystal surfaces, accurate enough to test theoretical approximations. Quantum effects, such as the wave nature of adsorbed hydrogen atoms and their electronic spin degeneracy, are found to be important, leading to an overestimation of rate constants for temperatures relevant to catalysis.

SCIENCE (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Fitting quantum machine learning potentials to experimental free energy data: predicting tautomer ratios in solution

Marcus Wieder, Josh Fass, John D. Chodera

Summary: The calculation of tautomer ratios of druglike molecules is crucial in computer-aided drug discovery, but accurate calculations in aqueous solution are surprisingly difficult. Current quantum chemical approaches using continuum solvent models and rigid-rotor harmonic-oscillator thermochemistry are inaccurate despite their computational expense.

CHEMICAL SCIENCE (2021)

添加到收藏夹

Article Chemistry, Physical

Structures and stabilities of PAH clusters solvated by water aggregates: The case of the pyrene dimer

H. Leboucher, A. Simon, M. Rapacioli

Summary: In this study, we investigate the energetic and structural properties of clusters composed of polycyclic aromatic hydrocarbon and water monomers using density-functional-based tight-binding potential. The binding energies and dissociation channels are discussed, revealing stronger cohesion energies for water clusters interacting with a pyrene dimer compared to pure water clusters. Furthermore, the interaction with a pyrene dimer affects the magic numbers of water clusters, and the charge distribution in cations is mainly carried by the pyrene molecules.

JOURNAL OF CHEMICAL PHYSICS (2023)

添加到收藏夹

Review Environmental Sciences

Advances in understanding the phosphate binding to soil constituents: A Computational Chemistry perspective

Ashour A. Ahmed, Peter Leinweber, Oliver Kuehn

Summary: Phosphorus is essential for all forms of life, and its efficient use in fertilizers is crucial for food security. This review focuses on the binding of phosphorus to soil constituents, particularly the importance of goethite in phosphorus fixation. Experimental and computational chemistry techniques are used to investigate the factors affecting phosphorus adsorption, and various molecular models are introduced to understand the binding process at a molecular level.

SCIENCE OF THE TOTAL ENVIRONMENT (2023)

添加到收藏夹

Article Chemistry, Physical

Double Rydberg anions, Rydberg radicals and micro-solvated cations with ammonium-water kernels

Ernest Opoku, Filip Pawlowski, Joseph Vincent Ortiz

Summary: Highly accurate ab initio electron-propagator and coupled-cluster methods were used to predict the vertical electron attachment energies (VEAEs) of NH4+(H2O)(n) cationic clusters. The VEAEs decrease with increasing n and the clusters show notable changes in geometry.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

添加到收藏夹

Review Food Science & Technology

Recent Trends in Cereal- and Legume-Based Protein-Mineral Complexes: Formulation Methods, Toxicity, and Food Applications

Aprajita Jindal, Nikhil Patil, Aarti Bains, Kandi Sridhar, Baskaran Stephen Inbaraj, Manikant Tripathi, Prince Chawla, Minaxi Sharma

Summary: Minerals are crucial for human health, and their deficiencies can lead to serious health issues. Current research is focusing on protein-mineral complexes as eco-friendly and non-hazardous mineral fortifiers in food products. Cereal- and legume-based protein-mineral complexes effectively reduce toxicity, improve bone mineral density, and have antioxidant properties.

FOODS (2023)

添加到收藏夹

Article Chemistry, Physical

How does an amorphous surface influence molecular binding? - ovocleidin-17 and amorphous calcium carbonate

Colin L. Freeman, John H. Harding, David Quigley, P. Mark Rodger

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

添加到收藏夹

Article Chemistry, Physical

Adsorption of poly acrylic acid onto the surface of calcite: an experimental and simulation study

David J. Sparks, Maria E. Romero-Gonzalez, Elfateh El-Taboni, Colin L. Freeman, Shaun A. Hall, Gabriella Kakonyi, Linda Swanson, Steven A. Banwart, John H. Harding

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

添加到收藏夹

Article Chemistry, Multidisciplinary

Using simulation to understand the structure and properties of hydrated amorphous calcium carbonate

Riccardo Innocenti Malini, Yuriy G. Bushuev, Shaun A. Hall, Colin L. Freeman, P. Mark Rodger, John H. Harding

CRYSTENGCOMM (2016)

添加到收藏夹

Article Chemistry, Applied

A new method for the generation of realistic atomistic models of siliceous MCM-41

Christopher D. Williams, Karl P. Travis, Neil A. Burton, John H. Harding

MICROPOROUS AND MESOPOROUS MATERIALS (2016)

添加到收藏夹

Article Chemistry, Physical

Tuning hardness in calcite by incorporation of amino acids

Yi-Yeoun Kim, Joseph D. Carloni, Beatrice Demarchi, David Sparks, David G. Reid, Miki E. Kunitake, Chiu C. Tang, Melinda J. Duer, Colin L. Freeman, Boaz Pokroy, Kirsty Penkman, John H. Harding, Lara A. Estroff, Shefford P. Baker, Fiona C. Meldrum

NATURE MATERIALS (2016)

添加到收藏夹

Article Chemistry, Physical

A-Site Strain and Displacement in Ba1-xCaxTiO3 and Ba1-xSrxTiO3 and the Consequences for the Curie Temperature

James A. Dawson, Derek C. Sinclair, John H. Harding, Colin L. Freeman

CHEMISTRY OF MATERIALS (2014)

添加到收藏夹

Article Chemistry, Multidisciplinary

Oriented crystal growth on organic monolayers

J. H. Harding, C. L. Freeman, D. M. Duffy

CRYSTENGCOMM (2014)

添加到收藏夹

Article Chemistry, Physical

The Development of a Classical Force Field To Determine the Selectivity of an Aqueous Fe3+-EDA Complex for TcO4- and SO42-

Christopher D. Williams, Neil A. Burton, Karl P. Travis, John H. Harding

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

添加到收藏夹

Article Physics, Condensed Matter

Order parameter and connectivity topology analysis of crystalline ceramics for nuclear waste immobilization

Adam Archer, Henry R. Foxhall, Neil L. Allan, David S. D. Gunn, John H. Harding, Ilian T. Todorov, Karl P. Travis, John A. Purton

JOURNAL OF PHYSICS-CONDENSED MATTER (2014)

添加到收藏夹

Article Materials Science, Ceramics

Simulation of Impedance Spectra for a Full Three- Dimensional Ceramic Microstructure Using a Finite Element Model

Julian S. Dean, John H. Harding, Derek C. Sinclair

JOURNAL OF THE AMERICAN CERAMIC SOCIETY (2014)

添加到收藏夹

Article Electrochemistry

Contact Resistance of Screen Printed Ag-Contacts to Si Emitters: Mathematical Modeling and Microstructural Characterization

Ann Mari Svensson, Sara Olibet, Dominik Rudolph, Enrique Cabrera, Jesper Friis, Keith Butler, John Harding

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2014)

添加到收藏夹

Article Energy & Fuels

The interface of a-SiNx:H and Si: Linking the nano-scale structure to passivation quality

Machteld Lamers, Leif E. Hintzsche, Keith T. Butler, Per Erik Vullum, Chang-Ming Fang, Martijn Marsman, Gerald Jordan, John H. Harding, Georg Kresse, Arthur Weeber

SOLAR ENERGY MATERIALS AND SOLAR CELLS (2014)

添加到收藏夹

Article Chemistry, Physical

Effects of cationic substitution on structural defects in layered cathode materials LiNiO2

Hungru Chen, James A. Dawson, John H. Harding

JOURNAL OF MATERIALS CHEMISTRY A (2014)

添加到收藏夹

Article Materials Science, Ceramics

Simulation of Impedance Spectra for Core-Shell Grain Structures Using FiniteElement Modeling

James P. Heath, Julian S. Dean, John H. Harding, Derek C. Sinclair

JOURNAL OF THE AMERICAN CERAMIC SOCIETY (2015)

添加到收藏夹

暂无数据

© Peeref 2019-2024. All rights reserved.