A_Coletta_Thesis's Kollman:PA [14 articles] Export Sort

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	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 population_analysis resp by A_Coletta_Thesis on 2009-06-05 17:07:36 as along with 2 people and 1 group sunnytov dfgreen Structural Biology Group TorVergata
	Application of the RESP Methodology in the Parametrization of Organic Solvents [My Copy] The Journal of Physical Chemistry B, Vol. 102, No. 41. (1 October 1998), pp. 8070-8079. by Thomas Fox, Peter A. Kollman posted to force_field parametrization resp by A_Coletta_Thesis on 2009-01-15 15:09:56 as along with 1 person and 1 group mikaellund Structural Biology Group TorVergata
	Automatic parameterization of force field by systematic search and genetic algorithms [My Copy] Journal of Computational Chemistry, Vol. 22, No. 12. (2001), pp. 1219-1228. by Junmei Wang, Peter A. Kollman posted to ab-initio force_field molecular_dynamics parametrization by A_Coletta_Thesis on 2009-01-14 17:06:24 as along with 1 person and 1 group RamuAnandakrishnan Structural Biology Group TorVergata
	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. Kollman posted to molecular_dynamics parametrization resp by A_Coletta_Thesis on 2009-01-14 15:28:42 as along with 1 person and 1 group dfgreen Structural Biology Group TorVergata
	How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules? [My Copy] Journal of Computational Chemistry, Vol. 21, No. 12. (2000), pp. 1049-1074. by Junmei Wang, Piotr Cieplak, Peter A. Kollman posted to ab-initio parametrization resp by A_Coletta_Thesis on 2009-01-14 15:20:15 as along with 5 people and 1 group fralium dsmueller pavanghatty allmensch rabio Structural Biology Group TorVergata
	Structure and Properties of Neat Liquids Using Nonadditive Molecular Dynamics: Water, Methanol, and N-Methylacetamide [My Copy] The Journal of Physical Chemistry, Vol. 99, No. 16. (1 April 1995), pp. 6208-6219. by James W. Caldwell, Peter A. Kollman posted to molecular_dynamics parametrization tip3p by A_Coletta_Thesis on 2009-01-14 15:11:02 as along with 1 group Structural Biology Group TorVergata
	Multidimensional free-energy calculations using the weighted histogram analysis method [My Copy] Journal of Computational Chemistry, Vol. 16, No. 11. (1995), pp. 1339-1350. by Shankar Kumar, John M. Rosenberg, Djamal Bouzida, Robert H. Swendsen, Peter A. Kollman posted to free-energy molecular_dynamics pmf umbrella-sampling by A_Coletta_Thesis on 2008-12-16 14:40:47 as along with 2 people and 1 group ibuch dgront Structural Biology Group TorVergata
	THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method [My Copy] Journal of Computational Chemistry, Vol. 13, No. 8. (1992), pp. 1011-1021. by Shankar Kumar, John M. Rosenberg, Djamal Bouzida, Robert H. Swendsen, Peter A. Kollman posted to free-energy molecular_dynamics pmf umbrella-sampling by A_Coletta_Thesis on 2008-12-16 14:39:38 as along with 11 people and 1 group jrperillaj edws Diego_Prada stephenbond dfgreen sunnytov dgront sikorski jwagoner bransfop allmensch Structural Biology Group TorVergata
	Automatic atom type and bond type perception in molecular mechanical calculations. [My Copy] J Mol Graph Model (1 February 2006) by Junmei Wang, Wei Wang, Peter A A. Kollman, David A A. Case posted to ab-initio antechamber dft molecular_dynamics parametrization resp software by A_Coletta_Thesis on 2008-09-12 11:10:27 as along with 5 people and 1 group dgruiz nigham xdeupi marcvanhouteghem AndreaColetta LabCompMed
	Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models [My Copy] Journal of Computational Chemistry, Vol. 13, No. 8. (1992), pp. 952-962. by Shuichi Miyamoto, Peter A. Kollman posted to molecular_dynamics by A_Coletta_Thesis on 2008-09-11 11:57:46 as along with 8 people oteri Lombardo_7 choonpeng jwagoner tji softsimu ashaytan robertvacha
	A Well-Behaved Electrostatic Potential Based Method Using Charge Restraints for Deriving Atomic Charges: The RESP Model [My Copy] J. Phys. Chem, Vol. 97, No. 40. (1993), pp. 10269-10280. by Christopher I. Bayly, Piotr Cieplak, Wendy D. Cornell, Peter A. Kollman posted to molecular_dynamics resp by A_Coletta_Thesis on 2008-09-09 12:12:34 as
	A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules [My Copy] J. Am. Chem. Soc., Vol. 117, No. 19. (1995), pp. 5179-5197. by Wendy D. Cornell, Piotr Cieplak, Christopher I. Bayly, et al.Ian R. Gould, Kenneth M. Merz, David M. Ferguson, David C. Spellmeyer, Thomas Fox, James W. Caldwell, Peter A. Kollman posted to force_field molecular_dynamics resp by A_Coletta_Thesis on 2008-09-09 12:01:48 as
	Application of the multimolecule and multiconformational RESP methodology to biopolymers: Charge derivation for DNA, RNA, and proteins [My Copy] Journal of Computational Chemistry, Vol. 16, No. 11. (1995), pp. 1357-1377. by Piotr Cieplak, Wendy D. Cornell, Christopher Bayly, Peter A. Kollman posted to parametrization resp by A_Coletta_Thesis on 2008-07-22 17:42:16 as
	Development and testing of a general amber force field. [My Copy] J Comput Chem, Vol. 25, No. 9. (July 2004), pp. 1157-1174. by J. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, D. A. Case posted to force_field molecular_dynamics parametrization resp by A_Coletta_Thesis on 2008-07-22 17:42:16 as

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A_Coletta_Thesis's Kollman:PA [14 articles] Export Sort

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