Application of Molecular Electrostatic Potential Surface to Predict Supramolecular Synthons for RDX/Solvent Cocrystals

Crystal Research and Technology ◽

10.1002/crat.201900171 ◽

2019 ◽

Vol 54 (12) ◽

pp. 1900171

Author(s):

Kun Wang ◽

Xiao Zhao ◽

Weihua Zhu

Keyword(s):

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Potential Surface ◽

Supramolecular Synthons ◽

Electrostatic Potential Surface ◽

Molecular Electrostatic Potential Surface

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Cocrystallization: Application of Molecular Electrostatic Potential Surface to Predict Supramolecular Synthons for RDX/Solvent Cocrystals (Crystal Research and Technology 12/2019)

Crystal Research and Technology ◽

10.1002/crat.201970032 ◽

2019 ◽

Vol 54 (12) ◽

pp. 1970032

Keyword(s):

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Potential Surface ◽

Supramolecular Synthons ◽

Electrostatic Potential Surface ◽

Molecular Electrostatic Potential Surface

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Reactivity of etoricoxib based on computational study of molecular orbitals, molecular electrostatic potential surface and Mulliken charge analysis

10.1063/1.5033181 ◽

2018 ◽

Author(s):

Ritika Sachdeva ◽

Abhinav Soni ◽

V. P. Singh ◽

G. S. S. Saini

Keyword(s):

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Potential Surface ◽

Computational Study ◽

Molecular Orbitals ◽

Mulliken Charge ◽

Electrostatic Potential Surface ◽

Charge Analysis ◽

Molecular Electrostatic Potential Surface

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Correlation of the molecular electrostatic potential surface of an enzymic transition state with novel transition-state inhibitors

Biochemistry ◽

10.1021/bi00089a007 ◽

1993 ◽

Vol 32 (38) ◽

pp. 9917-9925 ◽

Author(s):

Benjamin A. Horenstein ◽

Vern L. Schramm

Keyword(s):

Transition State ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Potential Surface ◽

Electrostatic Potential Surface ◽

Molecular Electrostatic Potential Surface

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Autocorrelation of Molecular Electrostatic Potential Surface Properties Combined with Partial Least Squares Analysis as Alternative Attractive Tool to Generate Ligand-Based 3D-QSARs

Current Drug Discovery Technologies ◽

10.2174/1570163053175439 ◽

2005 ◽

Vol 2 (1) ◽

pp. 13-21 ◽

Author(s):

Stefano Moro ◽

Magdalena Bacilieri ◽

Cristina Ferrari ◽

Giampiero Spalluto

Keyword(s):

Least Squares ◽

Partial Least Squares ◽

Surface Properties ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Potential Surface ◽

Partial Least Squares Analysis ◽

Electrostatic Potential Surface ◽

Molecular Electrostatic Potential Surface

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Rotational isomers, vibrational assignments, HOMO–LUMO, NLO properties and molecular electrostatic potential surface of N-(2 bromoethyl) phthalimide

Journal of Molecular Structure ◽

10.1016/j.molstruc.2011.08.051 ◽

2011 ◽

Vol 1005 (1-3) ◽

pp. 202-213 ◽

Author(s):

T. Karthick ◽

V. Balachandran ◽

S. Perumal ◽

A. Nataraj

Keyword(s):

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Potential Surface ◽

Nlo Properties ◽

Vibrational Assignments ◽

Rotational Isomers ◽

Electrostatic Potential Surface ◽

Molecular Electrostatic Potential Surface ◽

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Vibrational (FT-IR and FT-Raman) spectra, NBO, HOMO–LUMO, Molecular electrostatic potential surface and computational analysis of 4-(trifluoromethyl)benzylbromide

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.06.120 ◽

2013 ◽

Vol 116 ◽

pp. 84-95 ◽

Author(s):

M. Karnan ◽

V. Balachandran ◽

M. Murugan ◽

M.K. Murali ◽

A. Nataraj

Keyword(s):

Raman Spectra ◽

Electrostatic Potential ◽

Computational Analysis ◽

Molecular Electrostatic Potential ◽

Potential Surface ◽

Electrostatic Potential Surface ◽

Molecular Electrostatic Potential Surface ◽

Ft Ir ◽

Homo Lumo ◽

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Vibrational spectroscopic (FT-IR and FT-Raman) studies, natural bond orbital analysis and molecular electrostatic potential surface of 3-hydroxy-6-methyl-2-nitropyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.05.007 ◽

2012 ◽

Vol 96 ◽

pp. 51-62 ◽

Author(s):

M. Karnan ◽

V. Balachandran ◽

M. Murugan

Keyword(s):

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Natural Bond Orbital ◽

Potential Surface ◽

Natural Bond Orbital Analysis ◽

Electrostatic Potential Surface ◽

Molecular Electrostatic Potential Surface ◽

Ft Ir ◽

Orbital Analysis ◽

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Vibrational spectroscopic (FT-IR and FT-Raman) studies, natural bond orbital analysis and molecular electrostatic potential surface of Isoxanthopterin

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.05.013 ◽

2013 ◽

Vol 114 ◽

pp. 101-113 ◽

Author(s):

N. Prabavathi ◽

A. Nilufer ◽

V. Krishnakumar

Keyword(s):

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Natural Bond Orbital ◽

Potential Surface ◽

Natural Bond Orbital Analysis ◽

Electrostatic Potential Surface ◽

Molecular Electrostatic Potential Surface ◽

Ft Ir ◽

Orbital Analysis ◽

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Geometry Optimization, Spectral Analysis, Molecular Electrostatic Potential Surface, and Nonlinear Optical Activity of 4-Methyl Anilinium Phenolsulfonate: a DFT Study

Journal of Applied Spectroscopy ◽

10.1007/s10812-015-0165-1 ◽

2015 ◽

Vol 82 (4) ◽

pp. 687-699 ◽

Author(s):

Ö. Tamer ◽

D. Avcı ◽

Y. Atalay

Keyword(s):

Spectral Analysis ◽

Optical Activity ◽

Electrostatic Potential ◽

Nonlinear Optical ◽

Molecular Electrostatic Potential ◽

Potential Surface ◽

Geometry Optimization ◽

Dft Study ◽

Electrostatic Potential Surface ◽

Molecular Electrostatic Potential Surface

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Autocorrelation of Molecular Electrostatic Potential Surface Properties Combined with Partial Least Squares Analysis as New Strategy for the Prediction of the Activity of Human A3Adenosine Receptor Antagonists

Journal of Medicinal Chemistry ◽

10.1021/jm0502440 ◽

2005 ◽

Vol 48 (18) ◽

pp. 5698-5704 ◽

Author(s):

Stefano Moro ◽

Magdalena Bacilieri ◽

Barbara Cacciari ◽

Giampiero Spalluto

Keyword(s):

Least Squares ◽

Partial Least Squares ◽

Surface Properties ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Potential Surface ◽

Receptor Antagonists ◽

Partial Least Squares Analysis ◽

New Strategy ◽

Molecular Electrostatic Potential Surface

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