dfgreen's ab-initio [15 articles] Export

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

	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
	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
	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
	Carbohydrate conformation in aqueous solution: calculation of a QM/MM potential of mean force☆ [My Copy] Chemical Physics Letters, Vol. 388, No. 4-6. (21 April 2004), pp. 473-478. by A. Muslim, R. Bryce posted to ab-initio carbohydrate conformational preferences quantum-mechanics by dfgreen on 2009-01-08 20:52:38 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
	New Model for Calculation of Solvation Free Energies: Correction of Self-Consistent Reaction Field Continuum Dielectric Theory for Short-Range Hydrogen-Bonding Effects [My Copy] The Journal of Physical Chemistry, Vol. 100, No. 28. (1 January 1996), pp. 11775-11788. by Bryan Marten, Kyungsun Kim, Christian Cortis, et al.Richard A. Friesner, Robert B. Murphy, Murco N. Ringnalda, Doree Sitkoff, Barry Honig posted to ab-initio electrostatics quantum-mechanics solvation by dfgreen on 2009-01-08 19:52:17 as
	Molecular orbital study of acetic acid aggregation. 1. Monomers and dimers [My Copy] The Journal of Physical Chemistry, Vol. 97, No. 47. (1 November 1993), pp. 12197-12204. by Laszlo Turi, J. J. Dannenberg posted to ab-initio interactions quantum-mechanics by dfgreen on 2009-01-08 19:51:05 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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file-import-09-01-07b	274
electrostatics	96
protein	90
design	63
dynamics	47
molecular	47
ligand	46
solvation	44
binding	39
packing	19
quantum-mechanics	19
charges	18
optimization	18
free-energy	17
interactions	17
pka	17
review	17
perturbation	16
ab-initio	15
force-fields	15
generalized-born	13
hydrophobic	13
engineering	11
protein-protein	11
software	11
specificity	9
stability	9
poisson-boltzmann	7
structure	7
biopharmaceuticals	6
carbohydrate	6
conformational	6
docking	5
enzyme	5
biology	4
catalysis	4
dna	4
homology	4
preferences	4
sequence	4
systems	4
entropy	3
kinetics	3
linear-programming	3
quadratic-programming	3
semi-empirical	3
continuum-vdw	2
monte-carlo	2
protonation	2
rna	2
structure-prediction	2
visualization	2
water	2
action-at-a-distance	1
allostery	1
analysis	1
atp	1
brownian	1
calmodulin	1
dissociation	1
effect	1
electrochemistry	1
folding	1
g-protein	1
harmonics	1
hierarchicies	1
mean-field	1
membrane-association	1
phylogeny	1
proteomics	1
resistance	1
rna-protein	1
senstivity	1
text	1
vibrational	1

dfgreen's ab-initio [15 articles] Export

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