RSC - Faraday Discuss. latest articles

Diversity in the mechanisms of cosolute action on biomolecular processes

Faraday Discuss., 2012, Accepted Manuscript
DOI: 10.1039/C2FD20101A, Paper

Shahar Sukenik, Liel Sapir, Regina Politi, Daniel Harries
Numerous cellular cosolutes significantly impact the way that proteins and other biomacromolecules act and interact. We have followed the thermodynamic effect of several cosolute classes, including polymers, cellular osmolytes, and...
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Bio-tribology

Faraday Discuss., 2012, Advance Article
DOI: 10.1039/C2FD20103H, Paper

Duncan Dowson
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Interactions of monovalent salts with cationic lipid bilayers

Faraday Discuss., 2012, Accepted Manuscript
DOI: 10.1039/C2FD20098H, Paper

Sarka Pokorna, Piotr Jurkiewicz, Lukasz Cwiklik, Mario Vazdar, Martin Hof
The influence of different monovalent salts on the properties of lipid bilayers composed of binary mixtures of zwitterionic DOPC (dioleoylphosphatidylcholine) and cationic DOTAP (dioleoyltrimethylammoniumpropane) is experimentally measured and numerically simulated....
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Revisiting geochemical controls on patterns of carbonate deposition through the lens of multiple pathways to mineralization

Faraday Discuss., 2012, Accepted Manuscript
DOI: 10.1039/C2FD20077E, Paper

Dongbo Wang, Laura M. Hamm, Anthony J. Giuffre, Takuya Echigo, J Rimstidt, Jim DeYoreo, John Grotzinger, Patricia Dove
The carbonate sedimentary record contains diverse compositions and textures that reflect the evolution of oceans and atmospheres through geological time. Efforts to reconstruct paleoenvironmental conditions from these deposits continue to...
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Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field

Faraday Discuss., 2012, Accepted Manuscript
DOI: 10.1039/C2FD20068F, Paper

Yun Luo, Wei Jiang, Haibo Yu, Alex D. MacKerell Jr, Benoit Roux
The accuracy of the empirical force fields is critical for meaningful molecular dynamics simulations of concentrated ionic solutions. Current models are typically developed on the basis of single ion properties...
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Ionic interactions in biological and physical systems: A variational treatment

Faraday Discuss., 2012, Accepted Manuscript
DOI: 10.1039/C2FD20066J, Paper

R S Eisenberg
This is an Accepted Manuscript, which has been through the RSC Publishing peer review process and has been accepted for publication. Accepted manuscripts are published online shortly after acceptance. This version of the article will be replaced by the fully edited, formatted and proof read Advance Article as soon as this is available.
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Ion Cooperativity and the Effect of Salts on Polypeptide Structure-A Molecular Dynamics Study of BBA5 in Salt Solutions

Faraday Discuss., 2012, Accepted Manuscript
DOI: 10.1039/C2FD20065A, Paper

Wen Jun Xie, Yi Qin Gao
Using molecular dynamics simulations, we investigated effects of inorganic salts on the structure and dynamics of a short [small alpha],[small beta]-polypeptide BBA5. The simulations showed that three model salts, NaI, NaF, and...
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Amino Acids Form Prenucleation Clusters: ESI-MS as a Fast Detection Method in Comparison to Analytical Ultracentrifugation

Faraday Discuss., 2012, Accepted Manuscript
DOI: 10.1039/C2FD20060K, Paper

Matthias Kellermeier, Rose Rosenberg, Adrian Moise, Ulrike Anders, Michael Przybylski, Helmut Coelfen
Electrospray ionisation mass spectrometry (ESI-MS) is a fast method which is able to provide molecular mass information with high precision. In this contribution, we show that prenucleation clusters - species...
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Understanding ion-ion interactions in bulk and aqueous interfaces using molecular simulations.

Faraday Discuss., 2012, Accepted Manuscript
DOI: 10.1039/C2FD20093G, Paper

Liem X Dang, Xiuquan Sun, Truong Ba Tai, Bojana Ginovska-Pangovska, Harsha V. R. Annapureddy
In addition to its scientific significance, the distribution of ions in the bulk and at aqueous interfaces is also very important for practical reasons. A quantitative description of the ionic...
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GSP-37, a novel goldfish scale matrix protein: identification, localization and functional analysis

Faraday Discuss., 2012, Accepted Manuscript
DOI: 10.1039/C2FD20051A, Paper

Kousei Miyabe, Hiroki Tokunaga, Hirotoshi Endo, Hirotaka Inoue, Michio Suzuki, Naoaki Tsutsui, Naoki Yokoo, Toshihiro Kogure, H. Nagasawa
A novel noncollagenous acidic protein was identified from the scales of goldfish (Carassius auratus), a freshwater teleost. Using an in vitro calcium phosphate crystallization assay, the EDTA-soluble fraction from these...
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Solution Electrostatics Beyond pH: A Coarse Grained Approach to Ion Specific Interactions Between Macromolecules

Faraday Discuss., 2012, Accepted Manuscript
DOI: 10.1039/C2FD20073B, Paper

An[i without dot]l Kurut, Mikael Lund
Oblivious to ion specificity, pH has been a key parameter for macromolecular solutions for little more than a century. We here widen the concept by describing the ionization of macromolecules...
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The Effect of Cholesterol on the Intrinsic Rate of Lipid Flip-Flop as Measured by Sum-Frequency Vibrational Spectroscopy

Faraday Discuss., 2012, Accepted Manuscript
DOI: 10.1039/C2FD20083J, Paper

Jin Liu, Krystal L. Brown, John Conboy
Cholesterol is a major constituent of biological membranes in mammalian cells. Experiments have shown that cholesterol influences the physical properties of the plasma membrane, such as lateral diffusion and phase...
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Computer Simulation of Soft Matter at the Growth Front of a Hard-Matter Phase: Incorporation of Polymers, Formation of Transient Pits and Growth Arrest

Faraday Discuss., 2012, Accepted Manuscript
DOI: 10.1039/C2FD20044A, Paper

Richard Sear
Biominerals are typically composites of hard matter such as calcite, and soft matter such as proteins. There is currently considerable interest in how the soft matter component is incorporated into...
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Ion specific effects of alkali cations on the catalytic activity of HIV protease

Faraday Discuss., 2012, Accepted Manuscript
DOI: 10.1039/C2FD20094E, Paper

Jana Pokorna, Jan Heyda, Jan Konvalinka
Human Immunodeficiency Virus 1 Protease (HIV-1 PR) as an important therapeutic target for the treatment of AIDS is one of the most studied enzymes on Earth. However, there is still...
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Semi-deterministic chemo-mechanical model of boundary lubrication

Faraday Discuss., 2012, Advance Article
DOI: 10.1039/C2FD00132B, Paper

Joel Andersson, Roland Larsson, Andreas Almqvist, Mattias Grahn, Ichiro Minami
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The role of quench rate in colloidal gels

Faraday Discuss., 2012, Accepted Manuscript
DOI: 10.1039/C2FD20041D, Paper

Paddy Royall, Alex Malins
Interactions between colloidal particles have hitherto usually been fixed by the suspension composition. Recent experimental developments now enable the control of interactions in-situ. Here we use Brownian dynamics simulations to...
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A Multiscale Approach to Triglycerides Simulations: From Atomistic to Coarse-Grained Models and Back

Faraday Discuss., 2012, Accepted Manuscript
DOI: 10.1039/C2FD20037F, Paper

Antonio Brasiello, Silvestro Crescitelli, Giuseppe Milano
The aim of this paper is to provide a simulation strategy to study liquid-solid transition of triglyceride. The strategy is based on a multiscale approach. A coarse-grained model, parametrized on...
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How specific are ion specificities? A pilot NMR study.

Faraday Discuss., 2012, Accepted Manuscript
DOI: 10.1039/C2FD20090B, Paper

Susanne Dengler, Angelika Klaus, Gordon J T Tiddy, Werner Kunz
NMR quadruple splitting measurements are a useful technique to investigate the adsorption behaviour of ions near to charged surfaces in liquid crystals made of surfactants of different headgroups. In the...
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Between Ethylenes and Polyenes - The Nonadiabatic Dynamics of cis-dienes

Faraday Discuss., 2012, Accepted Manuscript
DOI: 10.1039/C2FD20055D, Paper

Thomas S. Kuhlman, William J Glover, Toshifumi Mori, Klaus B. Moller, Todd Martinez
Using Ab Initio Multiple Spawning (AIMS) with a Multi-State Multi-Reference Perturbation theory (MS-MR-CASPT2) treatment of the electronic structure, we have simulated the non-adiabatic excited state dynamics of cyclopentadiene (CPD) and...
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Predictive modelling of fatigue failure in concentrated lubricated contacts

Faraday Discuss., 2012, Advance Article
DOI: 10.1039/C2FD00116K, Paper

H. P. Evans, R. W. Snidle, K. J. Sharif, M. J. Bryant
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Ionic specific effects on the structure, mechanics and interfacial softness of a polyelectrolyte brush

Faraday Discuss., 2012, Accepted Manuscript
DOI: 10.1039/C2FD20072D, Paper

Francisco Rodriguez-Ropero, Nico van der Vegt
Polymer brushes are assemblies of polymer chains grafted with one end group to a solid surface in a number high enough so that the chains are stretched away from the...
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Cell friction

Faraday Discuss., 2012, Advance Article
DOI: 10.1039/C2FD00130F, Paper

T. E. Angelini, A. C. Dunn, J. M. Uruena, D. J. Dickrell, D. L. Burris, W. G. Sawyer
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Ion interactions with non-polar and amphiphilic solutes in water

Faraday Discuss., 2012, Accepted Manuscript
DOI: 10.1039/C2FD20071F, Paper

Daniel T Bowron, John L Finney
Despite its extensive use in, for example, the concentration and crystallization of proteins, the salting out phenomenon remains poorly understood, with many - sometimes contradictory - explanations found in the...
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Surface and Interfacial Tensions of Hofmeister Electrolytes

Faraday Discuss., 2012, Accepted Manuscript
DOI: 10.1039/C2FD20067H, Paper

Alexandre Pereira dos Santos, Yan Levin
We present a theory that is able to quantitatively account for the surface and the interfacial tensions of different electrolyte solutions. It is found that near the interface ions can...
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Reaction dynamics of Cl + butanol isomers by crossed-beam sliced ion imaging

Faraday Discuss., 2012, Accepted Manuscript
DOI: 10.1039/C2FD20059G, Paper

Armando D. Estillore, Laura Visger-Kiefer, Arthur Suits
Butanol is now prominent among the prototype renewable biofuels. We have studied oxidation of a variety of butanol isomers under single collision conditions using chlorine atom as the oxidizing agent...
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On the three-term kinetic friction law in nanotribological systems

Faraday Discuss., 2012, Advance Article
DOI: 10.1039/C2FD00120A, Paper

Andras Vernes, Stefan Eder, Georg Vorlaufer, Gerhard Betz
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