ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTThe missing term in effective pair potentialsH. J. C. Berendsen, R. Grigera, and T. P. StraatsmaCite this: Phys. Chem. 1987, 91, 24, 6269–6271Publication Date (Print):November 1, 1987Publication History Published online1 May 2002Published inissue 1 November 1987https://pubs.acs.org/doi/10.1021/j100308a038https://doi.org/10.1021/j100308a038research-articleACS PublicationsRequest reuse permissionsArticle Views22164Altmetric-Citations10802LEARN ABOUT...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTSimple electrolytes in the mean spherical approximationR. Triolo, J. R. Grigera, and L. BlumCite this: Phys. Chem. 1976, 80, 17, 1858–1861Publication Date (Print):August 1, 1976Publication History Published online1 May 2002Published inissue 1 August 1976https://pubs.acs.org/doi/10.1021/j100558a008https://doi.org/10.1021/j100558a008research-articleACS PublicationsRequest reuse permissionsArticle Views654Altmetric-Citations143LEARN ABOUT THESE...

Molecular simulations of an aqueous solution α,α-trehalose (α-D-glucopyranosylα-D-glucopyranoside) have been carried out to further the understanding effect as a protecting agent against water stress in biological systems. The hydrogen-bond network and dynamics were found be only slightly altered compared with pure (SPC/E model). Some internal hydrogen bonds trehalose stabilize conformation that was glycosysidic dihedral angles 215° 216°. It is can fit into structure involving at least ten...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTInfluence of hydrophobic solutes on the dynamic behavior waterK. Hallenga, J. R. Grigera, and H. C. BerendsenCite this: Phys. Chem. 1980, 84, 19, 2381–2390Publication Date (Print):September 1, 1980Publication History Published online1 May 2002Published inissue 1 September 1980https://pubs.acs.org/doi/10.1021/j100456a009https://doi.org/10.1021/j100456a009research-articleACS PublicationsRequest reuse permissionsArticle...

Abstract Nuclear magnetic resonance and dielectric data on hydrated collagen are interpreted in terms of Ramachandran's hydration model. It is found that all compatible with this model, indicating two specific binding sites per three amino acids the threefold helix. Sorption have been according to multilayer theory Guggenheim used derive fraction bound water primary sites. From anisotropies structural details position molecules can be derived under assumption both equally occupied. The...

This work was aimed at contrasting the properties of water near highly hydrophilic or hydrophobic walls. We performed molecular dynamics computer simulations two systems, both composed a number molecules together with layer either purely restrained in mobility so as to form Simulations were done constant temperature and volume pressure. found that wall induces strong ordering its surface, but such order is present only up about diameters away from it. On other hand, slight ordering, this...

We have studied the hydration and diffusion of hydroxyl radical OH0 in water using classical molecular dynamics. report atomic radial distribution functions, hydrogen-bond distributions, angular lifetimes structures. The most frequent structure has one molecule bound to oxygen (57% time), hydrogen (88% time). In bonds between that surrounds it acts mainly as proton donor. These take place a low percentage, indicating little adaptability solvent. All structures shorter than those...

Mannitol and sorbitol are steriosomers that differ only in the position of one their six hydroxy groups. In aqueous solution properties both quite different, it is generally assumed differences due to specific interactions with water. order study effect solvent on conformation mannitol, a simulation by molecular dynamics polyalcohols, vacuo water was made. also simulated an argon-like Lennard-Jones solvent. Simulation showed polyols bent, while becomes clear mannitol adopts planar zig-zag...

Abstract Dielectric measurements have been carried out on partially hydrated collagen in the frequency ranges 100 kHz–5 MHz, MHz–1 GHz, and 8–23 GHz. In low‐frequency range, a dispersion was observed around kHz which results from inhomogeneous conductivity of samples. A dielectric relaxation aroud 0.3 GHz using time‐domain‐spectroscopy techniques. This can be considered to originate mobile side chains. Microwave indicate that water may extend into 10‐GHz region. An apparent discrepancy...

The properties of heavy water are interest in different disciplines. simulation such a substance, particularly comparison with ordinary water, requires an appropriate interaction potential that allows the simulations large systems. presented this work is efective three-point charge type based on well-known simple point charges/extended model and named charges/heavy (SPC/HW). Molecular dynamics done SPC/HW shows good agreement experimental values for several properties.

3 J coupling constants for five 2H-exchanged alditols in D2O and [2H5]pyridine have been determined at 25 °C after refinement of the fully resolved 1H NMR spectra obtained 620 MHz. Concurrently, molecular dynamics simulations performed two molecules (mannitol glucitol) SPC/E water an argon-like solvent, by means which torsional angles their flexibilities compared to those derived from analysis 3J values with aid Karplus equation. The results are interpreted terms different populations...

Using molecular dynamics simulations, we present a description compatible with experimental data of the self-assembly aggregation SDS molecules in H₂O and D₂O for wide range pressures temperatures.

ABSTRACT The cold denaturation of globular proteins is a process that can be caused by increasing pressure or decreasing the temperature. Currently, action mechanism this has not been clearly understood, raising an interesting debate on matter. We have studied using molecular dynamics simulations frataxin system Yfh1, which dynamic experimental characterization unfolding at low and high temperatures. model here allows comparative analysis data. Furthermore, we monitored also investigated...