Computational Systems Biology Lab, SCI Papers - Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. 1. Application to neutral molecules as models for polypeptides

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Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. 1. Application to neutral molecules as models for polypeptides

https://www.csblab.or.kr/2135

2009.04.04 08:51:49

4245

1990

Authors	Kyoung Tai. No, J. Andrew. Grant, Harold A. Scheraga
Title	Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. 1. Application to neutral molecules as models for polypeptides
Journal	J. Phys.Chem., 1990. Vol.94. No.11 p.4732-4739
Published Date	May 01, 1990
Link	http://pubs.acs.org/doi/abs/10.1021/j100374a066

0018_Determinatkm+of+Net+Atomic+Charges+Uslng+a+Modified+Partial+Equalization+of+Orbital.pdf

modified partial equalization of orbital electronegativity(MPEOE)

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21		1992 Revision of Modified Partial Equalization of Orbital Electronegativity Parameters for the Atoms in Aromatic Molecules
21		0021_Revision of Modified Partial Equalization of Orbital Electronegativity Parameters for the Atoms in Aromatic Molecules.pdf
20		1992 Molecular Recognition of Butylamines by Calixarene-Based Ester Ligands 1
20		0020_Molecular Recognition of Butylamines by Calixarene-Based Ester Ligands.pdf
19		1990 Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. 2. Application to ionic and aromatic molecules as models for polypeptides
19		0019_Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. 2. Application to ionic and aromatic molecules as models for polypeptides.pdf.pdf modified partial equalization of orbital e...
		1990 Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. 1. Application to neutral molecules as models for polypeptides
		0018_Determinatkm+of+Net+Atomic+Charges+Uslng+a+Modified+Partial+Equalization+of+Orbital.pdf modified partial equalization of orbital electronegativity(MPEOE)
17		1989 Conformational studies of p-t-butylcalix(4)arene and its toluene complex 82
17		0017_Conformational+studies+of+p-t-butylcalix(4)arene.pdf
16		1989 Intraframework potential energy function of zeolites - Molecular mechanical studies of the structure determination of CsxNa, 12−x-A type zeolite and the transmission of H2 molecules
16		0016_Intraframework+potential+energy+function+of+zeolites.pdf
15		1989 Normal mode calculation and IR band assignments of A-type zeolite
15		0015_Normal+mode+calculation+and+IR+band+assignments+of+A-type+zeolite.pdf
14		1989 Intraframework potential energy function of zeolites. 2. Sodium aluminosilicate (SiAlO4Na)n-type Na-A zeolite
14		0014_Intraframework+potential+energy+function+of+zeolites.+2.+Sodium+aluminosilicate+(SiAlO4Na)n-type+Na-A+zeolite.pdf

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