Search results for "force"

Mesoscopic self-organisation of magnetic Cobalt-based nanofibers and nanoclusters in surfactant matrix

2008

Cationized albumin-biocoatings for the immobilization of lipid vesicles

2010

Tethered lipid membranes or immobilized lipid vesicles are frequently used as biomimetic systems. In this article, the authors presented a suitable method for efficient immobilization of lipid vesicles onto a broad range of surfaces, enabling analysis by quantitative methods even under rigid, mechanical conditions-bare surfaces such as hydrophilic glass surfaces as well as hydrophobic polymer slides or metal surfaces such as gold. The immobilization of vesicles was based on the electrostatic interaction of zwitterionic or negatively charged lipid vesicles with two types of cationic chemically modified bovine serum albumin (cBSA) blood plasma proteins (cBSA-113 and cBSA-147). Quantitative an…

Revised Atomistic Models of the Crystal Structure of C–S–H with high C/S Ratio

2016

Abstract The atomic structure of calcium-silicate-hydrate (C1.67–S–H x ) has been studied. Atomistic C–S–H models suggested in our previous study have been revised in order to perform a direct comparison of energetic stability of the different structures. An extensive set of periodic structures of C–S–H with variation of water content was created, and then optimized using molecular dynamics with reactive force field ReaxFF and quantum chemical semiempirical method PM6. All models show organization of water molecules inside the structure of C–S–H. The new geometries of C–S–H, reported in this paper, show lower relative energy with respect to the geometries from the original definition of C–S…

Molecular Dynamics Simulations of SFG Librational Modes Spectra of Water at the Water–Air Interface

2016

At the water–air interface, the hydrogen-bond network of water molecules is interrupted, and accordingly, the structure and dynamics of the interfacial water molecules are altered considerably compared with the bulk. Such interfacial water molecules have been studied by surface-specific vibrational sum-frequency generation (SFG) spectroscopy probing high-frequency O–H stretch and H–O–H bending modes. In contrast, the low-frequency librational mode has been much less studied with SFG. Because this mode is sensitive to the hydrogen-bond connectivity, understanding the librational mode of the interfacial water is crucial for unveiling a microscopic view of the interfacial water. Here, we compu…

Energy landscapes of ligand-receptor couples probed by dynamic force spectroscopy.

2013

Playing a dominant role in many biochemical processes are the dynamic properties of molecular linkages; examples include cell adhesion, enzyme-catalyzed reactions, and molecular recognition by antibodies. Dynamic force spectroscopy, namely separating molecular bonds under external force ramps has rapidly become a powerful tool to study the rugged energy landscape of noncovalent ligand-receptor bonds. The picture shows a surface and tip-bound pair being pulled apart and the derived potential energy diagram.

Evidence of intramolecular electron transfer between two metallic atoms in a bimetallic complex by electrochemical methods

2005

The electrochemical properties of the monomeric complex [(η5-C5H5)(μ-η5:η1-C5H4(CH2)2P(C6H5)2TiCl2] 1 and the heterobimetallic complex [(η5-C5H5)(μ-η5:η1-C5H4(CH2)2P(C6H5)2TiCl2][RuCl2(C6H4(CH3)(C3H7))] 2 have been studied by cyclic voltammetry, controlled potential electrolysis and rotating disk electrode voltammetry. An unexpected electron transfer between the two heterobimetallic atoms has been observed. This transfer takes place via an intramolecular interaction, hence via a chloride bridge. Electrochemical simulation has been carried out to verify experimental results and to obtain the kinetic constant of the proposed square scheme.

Simultaneous measurement of rotational and translational diffusion by forced Rayleigh scattering. Colloid spheres in suspension

1996

Abstract It is shown that the technique of forced Rayleigh scattering, traditionallyemployed to probe translational diffusion, can be employed to probe rotational diffusion as well. Thus with a single experiment both quantities are measured. The system under investigation is colloid spheres suspended in a glass-forming liquid. Furthermore, it is shown that the Stokes-Einstein and Debye-Stokes-Einstein relations for translational and rotational diffusion, respectively, are valid for spherical colloid particles in a supercooled liquid matrix in the vicinity of the glassy state.

Role of calcium in the adhesion and fusion of bilayers.

1993

The interaction forces and fusion mechanisms of mixed zwitterionic-anionic phospholipid bilayers were measured with the surface forces apparatus. The bilayers were 3:1 mixtures of either dimyristoylphosphatidylcholine and dimyristoylphosphatidylglycerol (DMPC/DMPG) or dilauroylphosphatidylcholine and dilauroylphosphatidylglycerol (DLPC/DLPG), and experiments were carried out in NaCl solutions with and without CaCl2. In NaCl solutions, the forces between either mixed bilayer system were consistent with the DLVO (Derjaguin-Landau-Verwey-Overbeek) theory of repulsive electrostatic and attractive van der Waals forces, and fusion did not occur. At high pH (> 6) and in high (20 mM) NaCl concentra…

Comparison of epimeric methyl lithocholate and methyl iso-lithocholate molecules: single crystal X-ray structure of methyl lithocholate, ab initio HF…

2003

Abstract 13 C NMR chemical shifts have been measured and assigned for epimeric methyl 3α/β-hydroxy-5β-cholan-24-oates (methyl lithocholate [3α-OH epimer] and methyl iso-lithocholate [3β-OH epimer]). Their molecular dynamics simulations suggest that for both epimers there exists two predominant gas phase conformations, which have been further forwarded for ab initio/HF optimizations and DFT/GIAO based 13 C NMR chemical shift calculations. Excellent linear relationships have been observed between experimental and calculated 13 C NMR chemical shifts for both epimers. For methyl lithocholate (MeLC), the other minimum energy conformation equates very well with the single crystal X-ray structure …

GIAO/DFT calculated chemical shifts of tautomeric species. 2-Phenacylpyridines and (Z)-2-(2-hydroxy-2-phenylvinyl)pyridines

2001

1H, 13C and 15N NMR chemical shifts for 28 substituted 2-phenacylpyridines (ketimine forms) and their enolimine tautomers, (Z)-2-(2-hydroxy-2-phenylvinyl)pyridines, were calculated via the GIAO/DFT approach. Among four tested methods at the B3LYP level of theory, the 6–311G, 6–311++G and 6–311G** basis sets gave acceptable result for 13C NMR chemical shifts whereas the 6–311++G** basis set was the minimum needed for reproduction of 15N NMR chemical shifts. Satisfactory reproduction of 13C and 15N NMR chemical shifts for different tautomers revealed that intramolecular hydrogen bonding could be modeled reliably by these calculations when the geometry optimizations were done with the HF/3–21G…