An approach to computing electrostatic charges for molecules Export

@article{singh:84, abstract = {We present an approach for deriving net atomic charges from ab initio quantum mechanical calculations using a least squares fit of the quantum mechanically calculated electrostatic potential to that of the partial charge model. Our computational approach is similar to those presented by Momany [J. Phys. Chem., 82, 592 (1978)], Smit, Derissen, and van Duijneveldt [Mol. Phys., 37, 521 (1979)], and Cox and Williams [J. Comput. Chem., 2, 304 (1981)], but differs in the approach to choosing the positions for evaluating the potential. In this article, we present applications to the molecules H2O, CH3OH, (CH3)2O, H2CO, NH3, (CH3O)2PO2-, deoxyribose, ribose, adenine, 9-CH3 adenine, thymine, 1-CH3 thymine, guanine, 9-CH3 guanine, cytosine, 1-CH3 cytosine, uracil, and 1-CH3 uracil. We also address the question of inclusion of ldquolone pairs,rdquo their location and charge.}, address = {School of Pharmacy, Department of Pharmaceutical Chemistry, University of California, San Francisco, California 94143}, author = {Singh, U. Chandra and Kollman, Peter A.}, citeulike-article-id = {2317851}, citeulike-linkout-0 = {http://dx.doi.org/10.1002/jcc.540050204}, citeulike-linkout-1 = {http://www3.interscience.wiley.com/cgi-bin/abstract/109583691/ABSTRACT}, doi = {10.1002/jcc.540050204}, issn = {1096-987X}, journal = {Journal of Computational Chemistry}, keywords = {charges, quantum-mechanics}, number = {2}, pages = {129--145}, posted-at = {2009-01-08 23:38:08}, priority = {0}, title = {An approach to computing electrostatic charges for molecules}, url = {http://dx.doi.org/10.1002/jcc.540050204}, volume = {5}, year = {1984} }

TY - JOUR ID - singh:84 L3 - citeulike-article-id:2317851 N2 - We present an approach for deriving net atomic charges from ab initio quantum mechanical calculations using a least squares fit of the quantum mechanically calculated electrostatic potential to that of the partial charge model. Our computational approach is similar to those presented by Momany [J. Phys. Chem., 82, 592 (1978)], Smit, Derissen, and van Duijneveldt [Mol. Phys., 37, 521 (1979)], and Cox and Williams [J. Comput. Chem., 2, 304 (1981)], but differs in the approach to choosing the positions for evaluating the potential. In this article, we present applications to the molecules H2O, CH3OH, (CH3)2O, H2CO, NH3, (CH3O)2PO2-, deoxyribose, ribose, adenine, 9-CH3 adenine, thymine, 1-CH3 thymine, guanine, 9-CH3 guanine, cytosine, 1-CH3 cytosine, uracil, and 1-CH3 uracil. We also address the question of inclusion of ldquolone pairs,rdquo their location and charge. IS - 2 JF - Journal of Computational Chemistry SN - 1096-987X AD - School of Pharmacy, Department of Pharmaceutical Chemistry, University of California, San Francisco, California 94143 EP - 145 TI - An approach to computing electrostatic charges for molecules VL - 5 SP - 129 KW - charges KW - quantum-mechanics AU - Singh, Chandra AU - Kollman, Peter PY - 1984/// UR - http://dx.doi.org/10.1002/jcc.540050204 ER -