a revised analysis of the effect of long-range nonspherical terms in the intermolecular potential on the second virial coefficient is presented with a preferred hartree-fock-dispersion functional (hfd-c) spherical core treatment of the integrations for small intermolecular distances. a set of modified numerical tables for the accurate calculation of the nonspherical contribution to the second v...

Surface modification is a promising method to solve the tribological problems in microsystems. To modify the surface, we fabricated hierarchical patterns with different pitches of nano-scale features and different surface chemistries. Micro- and nano-patterns with similar geometrical configurations were also fabricated for comparison. The nano-tribological behavior of the patterns was investiga...

the character of the intermolecular interactions in cl2-hx (x =f, cl and br) complexes has been investigated by means of the second-order möller–plesset perturbation theory (mp2) and the density functional theory (dft) calculations. the results show that there are two types of lowest interaction potential equilibrium structures in the interactions between cl2 and hx: x∙∙∙cl type geometry and hy...

Marine-gel biopolymers were recently visualized at the molecular level using atomic force microscopy (AFM) to reveal fine fibril-forming networks with low to high degrees of cross-linking. In this work, we use force spectroscopy to quantify the intra- and intermolecular forces within the marine-gel network. Combining force measurements, AFM imaging, and the known chemical composition of marine ...

Coarse graining of protein interactions provides a means of simulating large biological systems. Here, a coarse-graining method, REACH, is introduced, in which the force constants of a residue-scale elastic network model are calculated from the variance-covariance matrix obtained from atomistic molecular dynamics (MD) simulation. In test calculations the C α-atoms variance-covariance matrices a...

The effect of solvation on the adsorption of organic molecules on graphite at room temperature has been addressed with force-field molecular dynamics simulations. As a model system, the solvation of a bis(terpyridine) isomer in water and 1,2,4-trichlorobenzene was studied with an explicit solvation model. The inclusion of solvation has a noticeable effect on adsorption energies. Although the re...

The development of small-molecule pharmacological chaperones as therapeutics for protein misfolding diseases has proven challenging, partly because their mechanism of action remains unclear. Here we study Fe-TMPyP, a tetrapyrrole that binds to the prion protein PrP and inhibits misfolding, examining its effects on PrP folding at the single-molecule level with force spectroscopy. Single PrP mole...

Synthetic nanographenes have been self-assembled from solution on the surface of nanometric channels of an alumina membrane template. By controlling the interplay between intermolecular and interfacial interactions, the molecules have been adsorbed either 'face-on' or 'edge-on' on the pore's surfaces, leading to the formation of columnar stacks in the latter case. Upon thermal treatment at high...

We have used self-assembled purines and pyrimidines on planar gold surfaces and on gold-coated atomic force microscope (AFM) tips to directly probe intermolecular hydrogen bonds. Electron spectroscopy for chemical analysis (ESCA) and thermal programmed desorption (TPD) measurements of the molecular layers suggested monolayer coverage and a desorption energy of about 25 kcal/mol. Experiments wer...