A model for the geometries of Van der Waals complexes

Buckingham, A. D.; Fowler, P. W.

doi:10.1139/v85-334

Cited by 556 publications

(223 citation statements)

References 71 publications

Supporting

Mentioning

212

Contrasting

Unclassified

Order By: Relevance

“…The difference between the Morokuma analysis and the FRAGONLY run is then taken to be the charge penetration that the present method is meant to calculate. It has been shown that a simple model of undamped electrostatics and hard spheres leads to a good prediction of equilibrium geometries for Van der Waals complexes, 15 so only the relevant interaction energies, with and without charge penetration, are reported here. In Fig.…”

Section: Resultsmentioning

confidence: 99%

Evaluation of charge penetration between distributed multipolar expansions

Freitag

Gordon

Jensen

et al. 2000

The Journal of Chemical Physics

160

216

View full text Add to dashboard Cite

A formula to calculate the charge penetration energy that results when two charge densities overlap has been derived for molecules described by an effective fragment potential (EFP). The method has been compared with the ab initio charge penetration, taken to be the difference between the electrostatic energy from a Morokuma analysis and Stone's Distributed Multipole Analysis. The average absolute difference between the EFP method and the ab initio charge penetration for dimers of methanol, acetonitrile, acetone, DMSO, and dichloromethane at their respective equilibrium geometries is 0.32 kcal mol −1 . Walter J. Stevens Physical and Chemical Properties Division (838), National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8380 ͑Received 30 December 1999; accepted 10 February 2000͒ Keywords Ab initio calculations, Carrier density, Electrostatics Disciplines Chemistry Comments This article is fromA formula to calculate the charge penetration energy that results when two charge densities overlap has been derived for molecules described by an effective fragment potential ͑EFP͒. The method has been compared with the ab initio charge penetration, taken to be the difference between the electrostatic energy from a Morokuma analysis and Stone's Distributed Multipole Analysis. The average absolute difference between the EFP method and the ab initio charge penetration for dimers of methanol, acetonitrile, acetone, DMSO, and dichloromethane at their respective equilibrium geometries is 0.32 kcal mol Ϫ1 .

show abstract

Section: Resultsmentioning

confidence: 99%

Evaluation of charge penetration between distributed multipolar expansions

Freitag

Gordon

Jensen

et al. 2000

The Journal of Chemical Physics

160

216

View full text Add to dashboard Cite

show abstract

“…(1) are designed to "soften" the repulsive wall associated with Pauli exclusion. For example, the Buckingham potential 31 uses an exponential term to treat repulsion while a buffered 14-7 term is used in the MMFF force field. 32 A simple alternative is to replace the r 12 repulsion with an r 9 term.…”

Section: Potential Energy Functionsmentioning

confidence: 99%

Empirical force fields for biological macromolecules: Overview and issues

2004

View full text Add to dashboard Cite

Empirical force field-based studies of biological macromolecules are becoming a common tool for investigating their structure-activity relationships at an atomic level of detail. Such studies facilitate interpretation of experimental data and allow for information not readily accessible to experimental methods to be obtained. A large part of the success of empirical force field-based methods is the quality of the force fields combined with the algorithmic advances that allow for more accurate reproduction of experimental observables. Presented is an overview of the issues associated with the development and application of empirical force fields to biomolecular systems. This is followed by a summary of the force fields commonly applied to the different classes of biomolecules; proteins, nucleic acids, lipids, and carbohydrates. In addition, issues associated with computational studies on "heterogeneous" biomolecular systems and the transferability of force fields to a wide range of organic molecules of pharmacological interest are discussed.

show abstract

“…Although the electrostatic component has often been taken to include only dipole-dipole interactions [42], several authors have shown the importance of invoking higher moments, quadrupole, octupole, etc. [57][58][59]. The reader is referred to a critical review by Dykstra and Lisy [60] for more details on the development of various models.…”

Section: Physical Forces Involved In the Hydrogen Bondmentioning

confidence: 99%

“…This led many, including Pauling [2], Pimentel and McClellan [3], Hamilton and Ibers [5], and Buckingham and Fowler [57], to conclude that H is immersed in the electron cloud of Y and the distance between X and Y is not in any way affected by the presence of H atom. This amounted to ignoring the H atom in the hydrogen bond, but this view did prevail for a long time.…”

Section: Distance and Energy Criteria: Crystallographic Evidencementioning

confidence: 99%

Defining the hydrogen bond: An account (IUPAC Technical Report)

Arunan

Desiraju

Klein³

et al. 2011

Pure and Applied Chemistry

878

603

View full text Add to dashboard Cite

Abstract:The term "hydrogen bond" has been used in the literature for nearly a century now. While its importance has been realized by physicists, chemists, biologists, and material scientists, there has been a continual debate about what this term means. This debate has intensified following some important experimental results, especially in the last decade, which questioned the basis of the traditional view on hydrogen bonding. Most important among them are the direct experimental evidence for a partial covalent nature and the observation of a blue-shift in stretching frequency following X-HؒؒؒY hydrogen bond formation (XH being the hydrogen bond donor and Y being the hydrogen bond acceptor). Considering the recent experimental and theoretical advances, we have proposed a new definition of the hydrogen bond, which emphasizes the need for evidence. A list of criteria has been provided, and these can be used as evidence for the hydrogen bond formation. This list is followed by some characteristics that are observed in typical hydrogen-bonding environments.

show abstract

A model for the geometries of Van der Waals complexes

Cited by 556 publications

References 71 publications

Evaluation of charge penetration between distributed multipolar expansions

Evaluation of charge penetration between distributed multipolar expansions

Empirical force fields for biological macromolecules: Overview and issues

Defining the hydrogen bond: An account (IUPAC Technical Report)

Contact Info

Product

Resources

About