CiteULike: carlosjavierna's qm-mm [12 articles]

Modeling Reactive Scattering of F(2P) at a Liquid Squalane Interface: A Hybrid QM/MM Molecular Dynamics Study†

The Journal of Physical Chemistry A, Vol. 113, No. 26. (2 July 2009), pp. 7218-7226.

by Brian K. Radak, Scott Yockel, Dongwook Kim, George C. Schatz

posted to qmmm qm-mm by carlosjavierna on 2009-09-05 03:58:24 as

Fixation of the Two Tabun Isomers in Acetylcholinesterase: A QM/MM Study

The Journal of Physical Chemistry B, Vol. 113, No. 29. (23 July 2009), pp. 10001-10007.

by Ophélie Kwasnieski, Laurent Verdier, Max Malacria, Etienne Derat

posted to qm-mm qmmm by carlosjavierna on 2009-07-20 05:18:51 as

Quantum Mechanical/Molecular Mechanical and Density Functional Theory Studies of a Prototypical Zinc Peptidase (Carboxypeptidase A) Suggest a General Acid−General Base Mechanism

Journal of the American Chemical Society, Vol. 131, No. 28. (22 July 2009), pp. 9780-9788.

by Dingguo Xu, Hua Guo

posted to qm-mm qmmm by carlosjavierna on 2009-07-20 03:49:32 as

Catalytic Mechanism of Diaminopimelate Epimerase: A QM/MM Investigation

Journal of Chemical Theory and Computation, Vol. 5, No. 7. (14 July 2009), pp. 1915-1930.

by Marco Stenta, Matteo Calvaresi, Piero Altoè, et al.Domenico Spinelli, Marco Garavelli, Roberta Galeazzi, Andrea Bottoni

posted to qm-mm qmmm by carlosjavierna on 2009-07-15 23:37:29 as

Protein NMR Chemical Shift Calculations Based on the Automated Fragmentation QM/MM Approach

The Journal of Physical Chemistry B, Vol. 113, No. 30. (30 July 2009), pp. 10380-10388.

by Xiao He, Bing Wang, Kenneth M. Merz

posted to merzkm proteins qm-mm qmmm by carlosjavierna on 2009-07-12 15:15:04 as

along with 1 person and 1 group whitead Jiang Research Group

A Convergence Study of QM/MM Isomerization Energies with the Selected Size of the QM Region for Peptidic Systems†

The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000)

by Chris V. Sumowski, Christian Ochsenfeld

posted to qm-mm qmmm by carlosjavierna on 2009-07-12 14:56:02 as

QM/MM Study of the Second Proton Transfer in the Catalytic Cycle of the D251N Mutant of Cytochrome P450cam

The Journal of Physical Chemistry B, Vol. 113, No. 28. (16 July 2009), pp. 9577-9588.

by Muhannad Altarsha, Dongqi Wang, Tobias Benighaus, Devesh Kumar, Walter Thiel

posted to qm-mm qmmm by carlosjavierna on 2009-07-11 14:56:06 as

Intra- and intermolecular interaction inducing pyramidalization on both sides of a proline dipeptide during isomerization: an ab initio QM/MM molecular dynamics simulation study in explicit water.

Journal of the American Chemical Society, Vol. 131, No. 12. (1 April 2009), pp. 4535-4540.

by Yasushige Yonezawa, Kazuto Nakata, Kota Sakakura, Toshikazu Takada, Haruki Nakamura

posted to pro proline qm-mm qmmm by carlosjavierna on 2009-03-30 14:17:19 as

along with 1 person tprpip

Assessment of QM/MM Scoring Functions for Molecular Docking to HIV-1 Protease

Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000)

by Pedro Fong, Jonathan P. Mcnamara, Ian H. Hillier, Richard A. Bryce

posted to docking hiv qm-mm qmmm by carlosjavierna on 2009-03-30 04:43:16 as

Combined QM/MM MD Study of HCOO−−Water Hydrogen Bonds in Aqueous Solution

The Journal of Physical Chemistry A, Vol. 113, No. 13. (2 April 2009), pp. 3291-3298.

by Apirak Payaka, Anan Tongraar, Bernd M. Rode

posted to hydrogen-bonds qm-mm by carlosjavierna on 2009-03-29 16:48:14 as

Photodynamics in Complex Environments: Ab Initio Multiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics†

The Journal of Physical Chemistry B, Vol. 113, No. 11. (19 March 2009), pp. 3280-3291.

by Aaron M. Virshup, Chutintorn Punwong, Taras V. Pogorelov, Beth A. Lindquist, Chaehyuk Ko, Todd J. Martínez

posted to qm-mm qmmm by carlosjavierna on 2009-03-15 16:42:15 as

QM/MM Study of Thymidylate Synthase: Enzymatic Motions and the Temperature Dependence of the Rate Limiting Step†

The Journal of Physical Chemistry A, Vol. 113, No. 10. (12 March 2009), pp. 2176-2182.

by Natalia Kanaan, Sergio Martí, Vicent Moliner, Amnon Kohen

posted to arg cys molecular-modeling qm-mm qmmm by carlosjavierna on 2009-03-10 00:11:12 as

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	Modeling Reactive Scattering of F(2P) at a Liquid Squalane Interface: A Hybrid QM/MM Molecular Dynamics Study† [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 26. (2 July 2009), pp. 7218-7226. by Brian K. Radak, Scott Yockel, Dongwook Kim, George C. Schatz posted to qmmm qm-mm by carlosjavierna on 2009-09-05 03:58:24 as
	Fixation of the Two Tabun Isomers in Acetylcholinesterase: A QM/MM Study [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 29. (23 July 2009), pp. 10001-10007. by Ophélie Kwasnieski, Laurent Verdier, Max Malacria, Etienne Derat posted to qm-mm qmmm by carlosjavierna on 2009-07-20 05:18:51 as
	Quantum Mechanical/Molecular Mechanical and Density Functional Theory Studies of a Prototypical Zinc Peptidase (Carboxypeptidase A) Suggest a General Acid−General Base Mechanism [My Copy] Journal of the American Chemical Society, Vol. 131, No. 28. (22 July 2009), pp. 9780-9788. by Dingguo Xu, Hua Guo posted to qm-mm qmmm by carlosjavierna on 2009-07-20 03:49:32 as
	Catalytic Mechanism of Diaminopimelate Epimerase: A QM/MM Investigation [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 7. (14 July 2009), pp. 1915-1930. by Marco Stenta, Matteo Calvaresi, Piero Altoè, et al.Domenico Spinelli, Marco Garavelli, Roberta Galeazzi, Andrea Bottoni posted to qm-mm qmmm by carlosjavierna on 2009-07-15 23:37:29 as
	Protein NMR Chemical Shift Calculations Based on the Automated Fragmentation QM/MM Approach [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 30. (30 July 2009), pp. 10380-10388. by Xiao He, Bing Wang, Kenneth M. Merz posted to merzkm proteins qm-mm qmmm by carlosjavierna on 2009-07-12 15:15:04 as along with 1 person and 1 group whitead Jiang Research Group
	A Convergence Study of QM/MM Isomerization Energies with the Selected Size of the QM Region for Peptidic Systems† [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Chris V. Sumowski, Christian Ochsenfeld posted to qm-mm qmmm by carlosjavierna on 2009-07-12 14:56:02 as
	QM/MM Study of the Second Proton Transfer in the Catalytic Cycle of the D251N Mutant of Cytochrome P450cam [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 28. (16 July 2009), pp. 9577-9588. by Muhannad Altarsha, Dongqi Wang, Tobias Benighaus, Devesh Kumar, Walter Thiel posted to qm-mm qmmm by carlosjavierna on 2009-07-11 14:56:06 as
	Intra- and intermolecular interaction inducing pyramidalization on both sides of a proline dipeptide during isomerization: an ab initio QM/MM molecular dynamics simulation study in explicit water. [My Copy] Journal of the American Chemical Society, Vol. 131, No. 12. (1 April 2009), pp. 4535-4540. by Yasushige Yonezawa, Kazuto Nakata, Kota Sakakura, Toshikazu Takada, Haruki Nakamura posted to pro proline qm-mm qmmm by carlosjavierna on 2009-03-30 14:17:19 as along with 1 person tprpip
	Assessment of QM/MM Scoring Functions for Molecular Docking to HIV-1 Protease [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Pedro Fong, Jonathan P. Mcnamara, Ian H. Hillier, Richard A. Bryce posted to docking hiv qm-mm qmmm by carlosjavierna on 2009-03-30 04:43:16 as
	Combined QM/MM MD Study of HCOO−−Water Hydrogen Bonds in Aqueous Solution [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 13. (2 April 2009), pp. 3291-3298. by Apirak Payaka, Anan Tongraar, Bernd M. Rode posted to hydrogen-bonds qm-mm by carlosjavierna on 2009-03-29 16:48:14 as
	Photodynamics in Complex Environments: Ab Initio Multiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics† [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 11. (19 March 2009), pp. 3280-3291. by Aaron M. Virshup, Chutintorn Punwong, Taras V. Pogorelov, Beth A. Lindquist, Chaehyuk Ko, Todd J. Martínez posted to qm-mm qmmm by carlosjavierna on 2009-03-15 16:42:15 as
	QM/MM Study of Thymidylate Synthase: Enzymatic Motions and the Temperature Dependence of the Rate Limiting Step† [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 10. (12 March 2009), pp. 2176-2182. by Natalia Kanaan, Sergio Martí, Vicent Moliner, Amnon Kohen posted to arg cys molecular-modeling qm-mm qmmm by carlosjavierna on 2009-03-10 00:11:12 as

carlosjavierna's qm-mm [12 articles] Export Sort

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