dfgreen's charges [18 articles] Export

Recent papers added to dfgreen's library classified by the tag charges. You can also see everyone's charges.

	A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model [My Copy] The Journal of Physical Chemistry, Vol. 97, No. 40. (1 October 1993), pp. 10269-10280. by Christopher I. Bayly, Piotr Cieplak, Wendy Cornell, Peter A. Kollman posted to ab-initio charges quantum-mechanics by dfgreen on 2009-01-09 02:00:35 as along with 2 people Scis0000002 paddydu
	Charges fit to electrostatic potentials. II. Can atomic charges be unambiguously fit to electrostatic potentials? [My Copy] Journal of Computational Chemistry, Vol. 17, No. 3. (1996), pp. 367-383. by Michelle M. Francl, Christina Carey, Lisa E. Chirlian, David M. Gange posted to ab-initio charges quantum-mechanics by dfgreen on 2009-01-09 01:57:32 as along with 2 people Scis0000002 flbarroso
	Application of RESP charges to calculate conformational energies, hydrogen bond energies, and free energies of solvation [My Copy] Journal of the American Chemical Society, Vol. 115, No. 21. (1 October 1993), pp. 9620-9631. by Wendy D. Cornell, Piotr Cieplak, Christopher I. Bayly, Peter A. Kollmann posted to ab-initio charges interactions quantum-mechanics solvation by dfgreen on 2009-01-09 01:55:58 as along with 1 person and 1 group A_Coletta_Thesis Structural Biology Group TorVergata
	Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis [My Copy] Journal of Computational Chemistry, Vol. 11, No. 3. (1990), pp. 361-373. by Curt M. Breneman, Kenneth B. Wiberg posted to ab-initio charges quantum-mechanics by dfgreen on 2009-01-09 01:54:39 as
	Electronic Population Analysis on LCAO[Single Bond]MO Molecular Wave Functions. I [My Copy] The Journal of Chemical Physics, Vol. 23, No. 10. (1955), pp. 1833-1840. by R. S. Mulliken posted to charges quantum-mechanics semi-empirical by dfgreen on 2009-01-09 01:41:08 as along with 4 people coomteng Scis0000002 pem tovrstra
	Determination of partial atomic charges from ab initio molecular electrostatic potentials. Application to formamide, methanol, and formic acid [My Copy] The Journal of Physical Chemistry, Vol. 82, No. 5. (1 March 1978), pp. 592-601. by Frank A. Momany posted to ab-initio charges quantum-mechanics by dfgreen on 2009-01-09 01:39:09 as
	Atomic charges derived from electrostatic potentials: A detailed study [My Copy] Journal of Computational Chemistry, Vol. 8, No. 6. (1987), pp. 894-905. by Lisa E. Chirlian, Michelle M. Francl posted to ab-initio charges quantum-mechanics by dfgreen on 2009-01-09 01:36:47 as along with 1 person RamuAnandakrishnan
	An approach to computing electrostatic charges for molecules [My Copy] Journal of Computational Chemistry, Vol. 5, No. 2. (1984), pp. 129-145. by U. Chandra Singh, Peter A. Kollman posted to charges quantum-mechanics by dfgreen on 2009-01-08 23:38:08 as along with 4 people and 1 group whitead pavanghatty tovrstra kimikazu Jiang Research Group
	Atomic charges derived from semiempirical methods [My Copy] Journal of Computational Chemistry, Vol. 11, No. 4. (1990), pp. 431-439. by Brent H. Besler, Kenneth M. Merz, Peter A. Kollman posted to charges quantum-mechanics semi-empirical by dfgreen on 2009-01-08 23:36:06 as along with 1 person and 1 group A_Coletta_Thesis Structural Biology Group TorVergata
	Generation of OPLS-like charges from molecular electrostatic potential using restraints [My Copy] Journal of Computational Chemistry, Vol. 20, No. 5. (1999), pp. 483-498. by Richard H. Henchman, Jonathan W. Essex posted to ab-initio charges quantum-mechanics by dfgreen on 2009-01-08 23:34:56 as
	Free energies of hydration using restrained electrostatic potential derived charges via free energy perturbations and linear response [My Copy] Journal of Computational Chemistry, Vol. 20, No. 5. (1999), pp. 499-510. by Richard H. Henchman, Jonathan W. Essex posted to ab-initio charges free-energy perturbation quantum-mechanics solvation by dfgreen on 2009-01-08 23:33:59 as
	Effective atomic charges in alanine dipeptide [My Copy] Journal of Computational Chemistry, Vol. 20, No. 5. (1999), pp. 473-482. by J. Ridard, B. Lévy posted to ab-initio charges quantum-mechanics by dfgreen on 2009-01-08 23:30:09 as
	Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method [My Copy] Journal of Computational Chemistry, Vol. 21, No. 2. (2000), pp. 132-146. by Araz Jakalian, Bruce L. Bush, David B. Jack, Christopher I. Bayly posted to charges quantum-mechanics semi-empirical by dfgreen on 2009-01-08 23:29:06 as along with 1 person and 1 group sobolevnrm baker-group
	Solvation free energies calculated using the GB/SA model: Sensitivity of results on charge sets, protocols, and force fields [My Copy] Journal of Computational Chemistry, Vol. 19, No. 7. (1998), pp. 769-780. by Rami M. Reddy, Mark D. Erion, Atul Agarwal, Vellarkad N. Viswanadhan, Quentin D. Mcdonald, Clark W. Still posted to charges electrostatics force-fields generalized-born solvation by dfgreen on 2009-01-08 20:50:07 as along with 1 person mijam
	Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions [My Copy] Journal of Chemical Theory and Computation, Vol. 2, No. 1. (1 January 2006), pp. 128-139. by Robert C. Rizzo, Tiba Aynechi, David A. Case, Irwin D. Kuntz posted to charges electrostatics generalized-born hydrophobic solvation by dfgreen on 2009-01-08 20:18:55 as
	Accuracy of free energies of hydration for organic molecules from 6-31g-derived partial charges [My Copy] Journal of Computational Chemistry*, Vol. 14, No. 10. (1993), pp. 1240-1249. by Heather A. Carlson, Toan B. Nguyen, Modesto Orozco, William L. Jorgensen posted to ab-initio charges quantum-mechanics solvation by dfgreen on 2009-01-08 20:10:28 as along with 1 person allmensch
	Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory [My Copy] Journal of the American Chemical Society, Vol. 116, No. 26. (1 December 1994), pp. 11875-11882. by David J. Tannor, Bryan Marten, Robert Murphy, et al.Richard A. Friesner, Doree Sitkoff, Anthony Nicholls, Barry Honig, Murco Ringnalda, William A. Goddard posted to ab-initio charges electrostatics quantum-mechanics solvation by dfgreen on 2009-01-08 19:55:29 as
	Evaluation of ab Initio Charge Determination Methods for Use in Continuum Solvation Calculations [My Copy] J. Phys. Chem. B, Vol. 107, No. 37. (18 September 2003), pp. 10261-10273. by D. F. Green, B. Tidor posted to ab-initio charges electrostatics quantum-mechanics solvation by dfgreen on 2009-01-07 20:39:07 as along with 1 person loison

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electrostatics	96
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dynamics	47
molecular	47
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quantum-mechanics	19
charges	18
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review	17
perturbation	16
ab-initio	15
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hydrophobic	13
engineering	11
protein-protein	11
software	11
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poisson-boltzmann	7
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dfgreen's charges [18 articles] Export

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