van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions
Electrostatics and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very popular function in revealing electrostatic interaction between the system under study and other species, while the role of vdW potential was less...
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| Published in | Journal of molecular modeling Vol. 26; no. 11; p. 315 |
|---|---|
| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
Berlin/Heidelberg
Springer Berlin Heidelberg
01.11.2020
Springer Nature B.V |
| Subjects | |
| Online Access | Get full text |
| ISSN | 1610-2940 0948-5023 0948-5023 |
| DOI | 10.1007/s00894-020-04577-0 |
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| Abstract | Electrostatics and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very popular function in revealing electrostatic interaction between the system under study and other species, while the role of vdW potential was less recognized and has long been ignored. In this paper, we explicitly present definition of vdW potential, describe its implementation details, and demonstrate its important practical values by several examples. We hope this work can arouse researchers’ attention to the vdW potential and promote its application in the studies of weak interactions. Calculation, visualization, and quantitative analysis of the vdW potential have been supported by our freely available code Multiwfn (
http://sobereva.com/multiwfn
). |
|---|---|
| AbstractList | Electrostatics and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very popular function in revealing electrostatic interaction between the system under study and other species, while the role of vdW potential was less recognized and has long been ignored. In this paper, we explicitly present definition of vdW potential, describe its implementation details, and demonstrate its important practical values by several examples. We hope this work can arouse researchers’ attention to the vdW potential and promote its application in the studies of weak interactions. Calculation, visualization, and quantitative analysis of the vdW potential have been supported by our freely available code Multiwfn (
http://sobereva.com/multiwfn
). Electrostatics and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very popular function in revealing electrostatic interaction between the system under study and other species, while the role of vdW potential was less recognized and has long been ignored. In this paper, we explicitly present definition of vdW potential, describe its implementation details, and demonstrate its important practical values by several examples. We hope this work can arouse researchers' attention to the vdW potential and promote its application in the studies of weak interactions. Calculation, visualization, and quantitative analysis of the vdW potential have been supported by our freely available code Multiwfn ( http://sobereva.com/multiwfn ).Electrostatics and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very popular function in revealing electrostatic interaction between the system under study and other species, while the role of vdW potential was less recognized and has long been ignored. In this paper, we explicitly present definition of vdW potential, describe its implementation details, and demonstrate its important practical values by several examples. We hope this work can arouse researchers' attention to the vdW potential and promote its application in the studies of weak interactions. Calculation, visualization, and quantitative analysis of the vdW potential have been supported by our freely available code Multiwfn ( http://sobereva.com/multiwfn ). Electrostatics and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very popular function in revealing electrostatic interaction between the system under study and other species, while the role of vdW potential was less recognized and has long been ignored. In this paper, we explicitly present definition of vdW potential, describe its implementation details, and demonstrate its important practical values by several examples. We hope this work can arouse researchers’ attention to the vdW potential and promote its application in the studies of weak interactions. Calculation, visualization, and quantitative analysis of the vdW potential have been supported by our freely available code Multiwfn (http://sobereva.com/multiwfn). |
| ArticleNumber | 315 |
| Author | Lu, Tian Chen, Qinxue |
| Author_xml | – sequence: 1 givenname: Tian orcidid: 0000-0002-1822-1229 surname: Lu fullname: Lu, Tian email: sobereva@sina.com organization: Beijing Kein Research Center for Natural Sciences – sequence: 2 givenname: Qinxue orcidid: 0000-0003-0155-2387 surname: Chen fullname: Chen, Qinxue organization: Beijing Kein Research Center for Natural Sciences |
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| Snippet | Electrostatics and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very... |
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| Title | van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions |
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