Vibrational spectroscopy with inelastic neutron scattering can provide spectra that are more detailed and easier to interpret than optical spectra. The spectral intensity depends on energy transfer and kinetic momentum transfer, allowing determination of the potential function. Experiments reveal that the proton involved in intermolecular hydrogen bonding in N-methylacetamide and polyglycine I ...

Fluorescent Resonant Energy Transfer (FRET) is a powerful technique for measuring intermolecular distances. Combined intensity (spectral) and Lifetime (FLIM) Imaging was used to discriminate the FRET signal of molecules on their different lifetimes whereas their emission spectra overlap. In this work, a twocomponent FRET sensor has been designed by using fluorescent phospholipids acceptor (DHPE...

We use molecular dynamics simulation results on viscous binary Lennard-Jones mixtures to examine the correlation between the potential energy and the virial. In accord with a recent proposal [U. R. Pedersen et al., Phys. Rev. Lett. 100, 015701 (2008)], the fluctuations in the two quantities are found to be strongly correlated, exhibiting a proportionality constant, Gamma, numerically equal to o...

An understanding of the interactions involving water and other small hydrogenated molecules such as H(2)S and NH(3) at the molecular level is an important and elusive scientific goal with potential implications for fields ranging from biochemistry to astrochemistry. One longstanding question about water's intermolecular interactions, and notably hydrogen bonding, is the extent and importance of...

A formulation of the intermolecular force in the nonideal-gas lattice Boltzmann equation method is examined. Discretization errors in the computation of the intermolecular force cause parasitic currents. These currents can be eliminated to roundoff if the potential form of the intermolecular force is used with compact isotropic discretization. Numerical tests confirm the elimination of the para...

Internet Electron. J. Mol. Des.2004 Abstract Motivation. Methane and carbon monoxide play important roles in atmospheric and combustion chemistry. In the atmosphere weakly bound complex will be a candidate for the green house effect due to the ability to accumulate the additional vibration energy. It is important to elucidate the intermolecular interaction between CH4 and CO. Method. The MP2 ca...

In this paper, a monotone positive solution is studied for buckling of a distributed model of multi walled carbon nanotube (MWCNT) cantilevers in the vicinity of thin and thick graphite sheets subject to intermolecular forces. In the modeling of intermolecular forces, Van der Waals forces are taken into account. A hybrid nano-scale continuum model based on Lennard–Jones potential is applied to ...

The computation of intermolecular interaction energies via commonly used density functionals is hindered by their inaccurate inclusion of medium and long range dispersion interactions. Practical computation of inter- and intra-macrobiomolecule interaction energies, in particular, requires a fairly accurate yet not overly expensive methodology. It is also desirable to compute intermolecular ener...

A simple and reliable approach for docking protein-protein complexes from very sparse NOE-derived intermolecular distance restraints (as few as three from a single point) in combination with a novel representation for an attractive potential between mapped interaction surfaces is described. Unambiguous assignments of very sparse intermolecular NOEs are obtained using a reverse labeling strategy...

Intermolecular interaction energy decompositions using the Constrained Space Orbital Variation (CSOV) method are carried out at the Hartree-Fock level on the one hand and using DFT with usual GGA functionals on the other for a number of model complexes to analyze the role of electron correlation in the intermolecular stabilization energy. In addition to the overall stabilization, the results pr...