Interfacial water molecules in SH3 interactions: a revised paradigm for polyproline recognition

2012 ◽  
Vol 443 (1) ◽  
pp. 328-328
Author(s):  
J.M. Martin-Garcia ◽  
J. Ruiz-Sanz ◽  
I. Luque
Keyword(s):  
Water Molecules ◽  
Interfacial Water

scholarly journals Interfacial water molecules at biological membranes: Structural features and role for lateral proton diffusion

PLoS ONE ◽  
2018 ◽  
Vol 13 (2) ◽  
pp. e0193454 ◽  
Author(s):  
Trung Hai Nguyen ◽  
Chao Zhang ◽  
Ewald Weichselbaum ◽  
Denis G. Knyazev ◽  
Peter Pohl ◽  
...  
Keyword(s):  
Biological Membranes ◽  
Structural Features ◽  
Water Molecules ◽  
Interfacial Water ◽  
Proton Diffusion

Spontaneous protein desorption from self-assembled monolayer (SAM)-coated gold nanoparticles

2018 ◽  
Vol 20 (1) ◽  
pp. 68-74 ◽  
Author(s):  
Ranran Tian ◽  
Mengbo Luo ◽  
Jingyuan Li
Keyword(s):  
Gold Nanoparticles ◽  
Lateral Diffusion ◽  
Water Molecules ◽  
Interfacial Water ◽  
Self Assembled Monolayer ◽  
Adsorption Affinity ◽  
Self Assembled

Interfacial water molecules and lateral diffusion of protein reduce the adsorption affinity of protein and promote protein desorption.

Water Structure on Mica Surfaces: Investigating the Effect of Cations

2019 ◽  
Author(s):  
Jiarun Zhou ◽  
Nurun Nahar Lata ◽  
Sapna Sarupria ◽  
will cantrell
Keyword(s):  
Divalent Cations ◽  
Water Structure ◽  
Ice Nucleation ◽  
Water Molecules ◽  
Interfacial Water ◽  
Ice Nucleation Protein ◽  
Naturally Occurring ◽  
Air Interface ◽  
Bulk Structure ◽  
Dynamics Simulations

We studied thin films of water at the mica-air interface using infrared spectroscopy and molecular dynamics simulations. We investigate the influence of ions on interfacial water by exchanging the naturally occurring K<sup>+</sup> ion with H<sup>+</sup>/Na<sup>+</sup>, Ca<sup>2+</sup>, and Mg<sup>2+</sup>. The experiments do not show a difference in the bulk structure (<i>i. e.</i> in the infrared spectra), but indicate that water is more strongly attracted to the Mg<sup>2+</sup> mica. The simulations reveal that the cation-water interactions significantly influence the microscopic arrangement of water on mica. Our results indicate that the divalent cations result in strong water-mica interactions, which leads to longer hydrogen bond lifetimes and larger hydrogen bonded clusters of interfacial water molecules. These results have implications for surface-mediated processes such as heterogeneous ice nucleation, protein assembly and catalysis.

scholarly journals Interactions between halide anions and interfacial water molecules in relation to the Jones–Ray effect

2014 ◽  
Vol 16 (45) ◽  
pp. 24661-24665 ◽  
Author(s):  
Khoi Tan Nguyen ◽  
Anh V. Nguyen ◽  
Geoffrey M. Evans
Keyword(s):  
Dipole Moment ◽  
Water Molecules ◽  
Interfacial Water ◽  
Halide Anions

The Jones–Ray effect is not caused by enhanced salt adsorption, but by the weakened average dipole moment of interfacial water molecules interacting with halide anions.

scholarly journals An insight into methanol oxidation mechanisms on RuO2(100) under an aqueous environment by DFT calculations

2017 ◽  
Vol 19 (11) ◽  
pp. 7476-7480 ◽  
Author(s):  
Tian Sheng ◽  
Jin-Yu Ye ◽  
Wen-Feng Lin ◽  
Shi-Gang Sun
Keyword(s):  
Dft Calculations ◽  
Methanol Oxidation ◽  
Density Functional ◽  
Md Simulations ◽  
Water Molecules ◽  
Aqueous Environment ◽  
Interfacial Water ◽  
Functional Theory ◽  
Oxidation Mechanisms ◽  
Insight Into

In this work, we have studied methanol oxidation mechanisms on RuO2(100) by using density functional theory (DFT) calculations and ab initio molecular dynamics (MD) simulations with some explicit interfacial water molecules.

scholarly journals Perturbation of Hydrogen Bonding Networks over Supported Lipid Bilayers by Poly (Allylamine Hydrochloride)

2019 ◽  
Author(s):  
Naomi Dalchand ◽  
Merve Dogangun ◽  
Paul E. Ohno ◽  
Emily Ma ◽  
Alex Martinson ◽  
...  
Keyword(s):  
Lipid Bilayers ◽  
Electrostatic Interactions ◽  
Supported Lipid Bilayers ◽  
Water Molecules ◽  
Interfacial Water ◽  
Sum Frequency ◽  
Biochemical Processes ◽  
Zwitterionic Lipids ◽  
Allylamine Hydrochloride

<div><div><div><p>Water is vital to many biochemical processes and is necessary for driving many fundamental interactions of cell membranes with their external environments, yet it is difficult to probe the membrane/water interface directly and without the use of external labels. Here, we employ vibrational sum frequency generation (SFG) spectroscopy to understand the role of interfacial water molecules above bilayers formed from zwitterionic (phosphatidylcholine, PC) and anionic (phosphatidylglycerol, PG, and phosphatidylserine, PS) lipids as they are exposed to the common polycation poly (allylamine hydrochloride) (PAH) in 100 mM NaCl. We show that as the concentration of PAH is increased, the interfacial water molecules are irreversibly displaced and find that it requires 10 times more PAH to displace interfacial water molecules from membranes formed from purely zwitterionic lipids when compared to membranes that contain the anionic PG and PS lipids. This outcome is likely due to difference in (1) the energy with which water molecules are bound to the lipid headgroups, (2) the number of water molecules bound to the headgroups, which is related to the headgroup area, and (3) the electrostatic interactions between the PAH molecules and the negatively charged lipids that are favored when compared to the zwitterionic lipid headgroups. The findings presented here contribute to establishing causal relationships in nanotoxicology and to understanding, controlling, and predicting the initial steps that lead to the lysis of cells exposed to membrane disrupting polycations, or to transfection.</p></div></div></div>

scholarly journals Polarizable force field for molecular dynamics simulations of silver nanoparticles

2019 ◽  
Keyword(s):  
Molecular Dynamics ◽  
Polarization Effect ◽  
Md Simulations ◽  
Water Molecules ◽  
Interfacial Water ◽  
Silver Surface ◽  
Polarizable Force Field ◽  
Rod Model ◽  
Adsorption Of Water ◽  
Rigid Rod

Contact of silver metal surfaces with water, ions and organic ligands experiences induced charges, leading to attractive polarization. These forces play an important role at inorganic/organic interfaces and complement other non-bonded surface interactions. Despite the importance of these interactions, it, however, remains difficult to implement polarization effects to classical molecular dynamics (MD) simulations. In this contribution, we first present an overview of two popular polarizable models, such as Drude oscillator and the rigid rod model, which are utilized to mimic the polarizability of bulk metals. Second, we implemented the rigid rod model to the polarizable force field (FF) for a silver atom, which was further adapted for atomistic MD simulations of silver nanoparticles (AgNPs) composed of 1397 atoms. In our model, induced charge polarization is represented by the displacement of a charge-carrying virtual site attached rigidly to an original Ag atom. To explore the role of polarization, we compared the performance of the classical nonpolarizable FF and the new polarizable model in the MD simulations of adsorption of water and ions onto quasi-spherical AgNP and the flat crystalline silver surface. The analysis of the radial distribution function of Ag-Ag atoms demonstrated that the introduction of the polarization effect had minor effects on face-centered cubic (fcc) packing of silver atoms of bare and water-solvated AgNPs. We found that the polarizable FF causes some increase in attractive interactions between the silver surface and water molecules and Na+ ions. As a crucial test of the developed polarizable model, the structure of adsorbed interfacial water molecules was analyzed. Our data suggest that the environment-induced polarization of the silver surface contributes significantly to the structure of adsorbed interfacial water layers and it also plays an important role in the adsorption of positive ions. However, it was also found out that the polarization effect has a rather short-range effect, so that a minor contribution of silver polarization was seen for adsorption of water molecules and ions from distant solvation shells.

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