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Interaction energy

About: Interaction energy is a research topic. Over the lifetime, 7765 publications have been published within this topic receiving 220675 citations.


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TL;DR: In this article, a general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei.
Abstract: For quantitative description of a molecular charge distribution it is convenient to dissect the molecule into well-defined atomic fragments. A general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei. This prescription yields well-localized bonded-atom distributions each of which closely resembles the molecular density in its vicinity. Integration of the atomic deformation densities — bonded minus free atoms — defines net atomic charges and multipole moments which concisely summarize the molecular charge reorganization. They permit calculation of the external electrostatic potential and of the interaction energy between molecules or between parts of the same molecule. Sample results for several molecules indicate a high transferability of net atomic charges and moments.

5,234 citations

Journal ArticleDOI
05 Jul 1985-Science
TL;DR: Analysis of neighboring aromatic groups in four biphenyl peptides or peptide analogs and 34 proteins reveals a specific aromatic-aromatic interaction that helps stabilize tertiary structure, and 20 percent stabilize quaternary structure.
Abstract: Analysis of neighboring aromatic groups in four biphenyl peptides or peptide analogs and 34 proteins reveals a specific aromatic-aromatic interaction. Aromatic pairs (less than 7 A between phenyl ring centroids) were analyzed for the frequency of pair type, their interaction geometry (separation and dihedral angle), their nonbonded interaction energy, the secondary structural locations of interacting residues, their environment, and their conservation in related molecules. The results indicate that on average about 60 percent of aromatic side chains in proteins are involved in aromatic pairs, 80 percent of which form networks of three or more interacting aromatic side chains. Phenyl ring centroids are separated by a preferential distance of between 4.5 and 7 A, and dihedral angles approaching 90 degrees are most common. Nonbonded potential energy calculations indicate that a typical aromatic-aromatic interaction has energy of between -1 and -2 kilocalories per mole. The free energy contribution of the interaction depends on the environment of the aromatic pair. Buried or partially buried pairs constitute 80 percent of the surveyed sample and contribute a free energy of between -0.6 and -1.3 kilocalories per mole to the stability of the protein's structure at physiologic temperature. Of the proteins surveyed, 80 percent of these energetically favorable interactions stabilize tertiary structure, and 20 percent stabilize quaternary structure. Conservation of the interaction in related molecules is particularly striking.

2,300 citations

Journal ArticleDOI
TL;DR: An equation of state for associating liquids is presented as a sum of three Helmholtz energy terms: Lennard-Lones (LJ) segment (temperature-dependent hard sphere + dispersion), chain (increment due to chain formation), and association as mentioned in this paper.
Abstract: An equation of state for associating liquids is presented as a sum of three Helmholtz energy terms: Lennard-Lones (LJ) segment (temperature-dependent hard sphere + dispersion), chain (increment due to chain formation), and association (increment due to association). This equation of state has been developed by extending Wertheim’s theory obtained from a resummed cluster expansion. Pure component molecules are characterized by segment diameter, segment-segment interaction energy, for example, Lennard-Jones u and E, and chain length expressed as the number of segments. There are also two association parameters, the association energy and volume, characteristic of each site-site pair. The agreement with molecular simulation data is shown to be excellent at all the stages of development for associating spheres, mixtures of associating spheres, and nonassociating chains. The model has been shown to reproduce experimental phase equilibrium data for a few selected real pure compounds.

1,844 citations

Journal ArticleDOI
TL;DR: In this article, the energy of interaction between free electrons in an electron gas is considered and the correlation energy is calculated by an approximation method which is, essentially, a development of the energy by means of the Rayleigh-Schrodinger perturbation theory in a power series of e2.
Abstract: The energy of interaction between free electrons in an electron gas is considered. The interaction energy of electrons with parallel spin is known to be that of the space charges plus the exchange integrals, and these terms modify the shape of the wave functions but slightly. The interaction of the electrons with antiparallel spin, contains, in addition to the interaction of uniformly distributed space charges, another term. This term is due to the fact that the electrons repell each other and try to keep as far apart as possible. The total energy of the system will be decreased through the corresponding modification of the wave function. In the present paper it is attempted to calculate this “correlation energy” by an approximation method which is, essentially, a development of the energy by means of the Rayleigh-Schrodinger perturbation theory in a power series of e2.

1,815 citations

Journal ArticleDOI
TL;DR: In this paper, the Hartree-Fock matrix of the supermolecule is used as the basis for the construction of the Fock matrix, and certain blocks of this matrix are set to zero subject to specify boundary conditions of the molecular orbitals, and the resultant matrix is diagonalized iteratively to obtain the desired energy components.
Abstract: A new method is proposed for the analysis of components of molecular interaction energy within the Hartree-Fock approximation. The Hartree-Fock molecular orbitals of the isolated molecules are used as the basis for the construction of Fock matrix of the supermolecule. Then certain blocks of this matrix are set to zero subject to specify boundary conditions of the supermolecule molecular orbitals, and the resultant matrix is diagonalized iteratively to obtain the desired energy components. This method can be considered as an extension of our previous method, but has an advantage in the explicit definition of the charge transfer energy, placing it on an equal footing with the exchange and polarization terms. The new method is compared with existing perturbation methods, and is also applied to the energy and electron density decomposition of (H2O)2.

1,760 citations


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Performance
Metrics
No. of papers in the topic in previous years
YearPapers
202353
2022127
2021227
2020239
2019207
2018241