Near ab initio quality molecular electrostatic potential maps using hybridization displacement charges at PM3 level and effects of geometrical changes in amino groups

A. K. Singh; P. S. Kushwaha; P. C. Mishra

doi:10.1002/qua.1045

Near ab initio quality molecular electrostatic potential maps using hybridization displacement charges at PM3 level and effects of geometrical changes in amino groups

International Journal of Quantum Chemistry ◽

10.1002/qua.1045 ◽

2001 ◽

Vol 82 (6) ◽

pp. 299-312 ◽

Cited By ~ 8

Author(s):

A. K. Singh ◽

P. S. Kushwaha ◽

P. C. Mishra

Keyword(s):

Ab Initio ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Amino Groups ◽

Molecular Electrostatic Potential Maps

Download Full-text

Molecular electrostatic potential maps of the anti-cancer drugs daunomycin and adriamycin: an ab initio theoretical study

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(03)00472-x ◽

2003 ◽

Vol 636 (1-3) ◽

pp. 149-156 ◽

Cited By ~ 8

Author(s):

P.S. Kushwaha ◽

P.C. Mishra

Keyword(s):

Ab Initio ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Theoretical Study ◽

Cancer Drugs ◽

Anti Cancer ◽

Molecular Electrostatic Potential Maps

Download Full-text

An ab initio study of excited state molecular electrostatic potential maps and other related properties of 5-fluorouracil: a comparative study with uracil

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00584-4 ◽

2001 ◽

Vol 535 (1-3) ◽

pp. 269-277 ◽

Cited By ~ 8

Author(s):

M.K. Shukla ◽

A. Kumar ◽

P.C. Mishra

Keyword(s):

Excited State ◽

Comparative Study ◽

Ab Initio ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Ab Initio Study ◽

Molecular Electrostatic Potential Maps

Download Full-text

Active sites of Pt surfaces from ab initio cluster model molecular electrostatic potential maps

Electrochimica Acta ◽

10.1016/0013-4686(96)00057-6 ◽

1996 ◽

Vol 41 (14) ◽

pp. 2275-2283 ◽

Cited By ~ 10

Author(s):

S. Zurita ◽

J. Rubio ◽

F. Illas

Keyword(s):

Ab Initio ◽

Electrostatic Potential ◽

Cluster Model ◽

Active Sites ◽

Molecular Electrostatic Potential ◽

Molecular Electrostatic Potential Maps

Download Full-text

Rapid evaluation of molecular electrostatic potential maps for amino acids, peptides, and proteins by empirical functions

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(199605)17:7<790::aid-jcc4>3.0.co;2-n ◽

1996 ◽

Vol 17 (7) ◽

pp. 790-805 ◽

Cited By ~ 2

Author(s):

Hideo Nakajima ◽

Ohgi Takahashi ◽

Osamu Kikuchi

Keyword(s):

Amino Acids ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Rapid Evaluation ◽

Molecular Electrostatic Potential Maps

Download Full-text

Contributions of crystal structures, molecular electrostatic potential maps, and lipophilicity data to structure-activity relationships of some conformationally restricted nortropane benzamide neuroleptics

Journal of Crystallographic and Spectroscopic Research ◽

10.1007/bf01160656 ◽

1991 ◽

Vol 21 (4) ◽

pp. 431-443 ◽

Cited By ~ 4

Author(s):

Sonia Collin ◽

Alain Patiny ◽

Daniel P. Vercauteren ◽

Bernadette Norberg ◽

Guy Evrard ◽

...

Keyword(s):

Crystal Structures ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Structure Activity Relationships ◽

Conformationally Restricted ◽

Structure Activity ◽

Molecular Electrostatic Potential Maps

Download Full-text

Modified hybridization displacement charge scheme for ?-electron systems: Study of molecular electrostatic potential maps

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1999)71:2<191::aid-qua8>3.0.co;2-7 ◽

1999 ◽

Vol 71 (2) ◽

pp. 191-200 ◽

Cited By ~ 10

Author(s):

P. C. Mishra ◽

Anil Kumar

Keyword(s):

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Electron Systems ◽

Molecular Electrostatic Potential Maps ◽

Hybridization Displacement Charge

Download Full-text

Ab initio calculations on large molecules using molecular fragments: Comparison of charge distribution and molecular electrostatic potential for ethyl chlorophyllide a and related molecules

International Journal of Quantum Chemistry ◽

10.1002/qua.560100716 ◽

2009 ◽

Vol 10 (S3) ◽

pp. 119-133 ◽

Cited By ~ 2

Author(s):

Tetsuro Oie ◽

Gerald M. Maggiora ◽

Ralph E. Christoffersen

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Charge Distribution ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Molecular Fragments ◽

Large Molecules

Download Full-text

Computational investigation of the binding mode of bis(hydroxylphenyl)arenes in 17β-HSD1: molecular dynamics simulations, MM-PBSA free energy calculations, and molecular electrostatic potential maps

Journal of Computer-Aided Molecular Design ◽

10.1007/s10822-011-9464-7 ◽

2011 ◽

Vol 25 (9) ◽

pp. 795-811 ◽

Cited By ~ 14

Author(s):

Matthias Negri ◽

Maurizio Recanatini ◽

Rolf W. Hartmann

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulations ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Binding Mode ◽

Free Energy Calculations ◽

Computational Investigation ◽

Dynamics Simulations ◽

Molecular Electrostatic Potential Maps

Download Full-text

Ab initio studies on the molecular electrostatic potential of C50

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2006.08.025 ◽

2006 ◽

Vol 776 (1-3) ◽

pp. 47-51 ◽

Cited By ~ 17

Author(s):

Dong-Lai Wang ◽

Hong-Tao Shen ◽

Hui-Min Gu ◽

Yu-Chun Zhai

Keyword(s):

Ab Initio ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential

Download Full-text

Nonexistence of local maxima in molecular electrostatic potential maps

Journal of Chemical Sciences ◽

10.1007/bf02860157 ◽

1990 ◽

Vol 102 (2) ◽

pp. 189-192 ◽

Cited By ~ 1

Author(s):

Shridhar R Gadre ◽

Rajeev K Pathak

Keyword(s):

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Local Maxima ◽

Molecular Electrostatic Potential Maps

Download Full-text