On the inhibition of alcohol dehydrogenase: Shape group analysis of molecular electrostatic potential on van der Waals surfaces for some pyrazole derivatives

1991 ◽  
Vol 40 (S18) ◽  
pp. 269-288 ◽  
Author(s):  
Isabel Rozas ◽  
Gustavo A. Arteca ◽  
Paul G. Mezey
Keyword(s):  
Alcohol Dehydrogenase ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Van Der Waals ◽  
Group Analysis ◽  
Pyrazole Derivatives ◽  
Shape Group

scholarly journals van der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

2020 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Visual Analysis ◽  
Weak Interactions ◽  
Van Der Waals ◽  
Dynamics Simulation ◽  
Practical Implementation ◽  
Spatial Distribution Function ◽  
Definition Of

Electrostatic 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 is less recognized and has long been ignored. In this paper, we explicitly present definition of vdW potential, describe its practical implementation, and demonstrate its important value by visual analysis and comparing it with spatial distribution function obtained via molecular dynamics simulation. We hope this work can arouse researchers' attention to van der Waals potential and promote its application in practical studies of weak interaction. Calculation, visualization and quantitative analysis of the vdW potential have been supported by our freely available code Multiwfn (http://sobereva.com/multiwfn).

Shape group studies of molecular similarity: relative shapes of Van der Waals and electrostatic potential surfaces of nicotinic agonists

1988 ◽  
Vol 6 (1) ◽  
pp. 45-53 ◽  
Author(s):  
Gustavo A. Arteca ◽  
Victoria B. Jammal ◽  
Paul G. Mezey ◽  
Janardan S. Yadav ◽  
Mark A. Hermsmeier ◽  
...  
Keyword(s):  
Electrostatic Potential ◽  
Molecular Similarity ◽  
Van Der Waals ◽  
Potential Surfaces ◽  
Nicotinic Agonists ◽  
Shape Group

scholarly journals Van Der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

2020 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Visual Analysis ◽  
Weak Interactions ◽  
Van Der Waals ◽  
Dynamics Simulation ◽  
Practical Implementation ◽  
Spatial Distribution Function ◽  
Definition Of

Electrostatic 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 is less recognized and has long been ignored. In this paper, we explicitly present definition of vdW potential, describe its practical implementation, and demonstrate its important value by visual analysis and comparing it with spatial distribution function obtained via molecular dynamics simulation. We hope this work can arouse researchers' attention to van der Waals potential and promote its application in practical studies of weak interaction. Calculation, visualization and quantitative analysis of the vdW potential have been supported by our freely available code Multiwfn (http://sobereva.com/multiwfn).

scholarly journals van der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

2020 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Visual Analysis ◽  
Weak Interactions ◽  
Van Der Waals ◽  
Dynamics Simulation ◽  
Practical Implementation ◽  
Spatial Distribution Function ◽  
Definition Of

Electrostatic 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 is less recognized and has long been ignored. In this paper, we explicitly present definition of vdW potential, describe its practical implementation, and demonstrate its important value by visual analysis and comparing it with spatial distribution function obtained via molecular dynamics simulation. We hope this work can arouse researchers' attention to van der Waals potential and promote its application in practical studies of weak interaction. Calculation, visualization and quantitative analysis of the vdW potential have been supported by our freely available code Multiwfn (http://sobereva.com/multiwfn).

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

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