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...

The stability of self-assembling cyclic peptides (CPs) is attained by the intermolecular backbone-backbone hydrogen bonding (H-bonding) interactions. In addition to this Hbonding interaction, the self-assembled CPs are further stabilized by various intermolecular side chain-side chain interactions. This study investigates the role of amino acids on the structure and stability of self-assembled ...

A new algorithm for calculating intermolecular pair forces in Molecular Dynamics (MD) simulations on a distributed parallel computer is presented. The Arbitrary Interacting Cells Algorithm (AICA) is designed to operate on geometrical domains defined by an unstructured, arbitrary polyhedral mesh, which has been spatially decomposed into irregular portions for parallelisation. It is intended for ...

Single-molecule force spectroscopy is a powerful experimental technique for probing intermolecular forces and conformational transitions of individual molecules. This technique involves measuring the mechanical response of a molecule subjected to a constant or time-varying force. Statistical mechanics has played a pivotal role in interpreting forcemeasurements in terms of the underlying kinetic...

The new Arbitrary Interacting Cells Algorithm (AICA) for calculating intermolecular pair forces for Molecular Dynamics (MD) on a distributed parallel computer is presented. AICA is designed to operate on geometrical domains defined by an unstructured, arbitrary polyhedral mesh, which has been spatially decomposed into irregular portions for parallelisation. It is intended for nano scale fluid m...

Computer study via molecular mechanics and Monte Carlo methods reveals some interesting features of hydration of nucleic acid bases. The calculations of interactions of one water molecule with each of bases allow to find the sites of preferential hydration. The energy of interactions with some sites is changing upon Watson-Crick pair formation. Hydration of all the H-bonded base pairs is less f...

The effects of adsorption on the graphite(0001) surface on the nonplanar distortions of nickel(II)octaethylporphyrin were studied by molecular mechanics (MM) approach. Using the Consistent Force Field (CFF) program with previously developed parameters for metalloporphyrins and supplemented to treat intermolecular interactions geometry optimizations were carried out for 43 conformations of 28 di...

The basics of quantum mechanics and statistical thermodynamics were used to predict the potential energy and intermolecular forces of asphaltene molecules. The parameters associated with the chemical structure were also estimated for a specific asphaltene molecule to predict the Mie potential function. Based on the structural results, a new form of the Virial EOS with Peneloux correction wa...

the second virial coefficients are given as a spherical-core contribution plus a series of nonspherical perturbation terms. a revised analysis is given of the effect of long-range nonspherical terms in the intermolecular potential on the second virial coefficient given by a preferred hfdidl spherical core treatment of the integration for small intermolecular distances. this effect is considered...

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 sec...