CiteULike: flbarroso's qmmm [11 articles]

Prediction and Rationalization of Protein pKa Values Using QM and QM/MM Methods

The Journal of Physical Chemistry A, Vol. 109, No. 30. (1 August 2005), pp. 6634-6643.

by Jan H. Jensen, Hui Li, Andrew D. Robertson, Pablo A. Molina

posted to qmmm pka electrostatics by flbarroso on 2009-08-14 20:15:47 as

Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods.

Annual review of physical chemistry, Vol. 59, No. 1. (2008), pp. 573-601.

by H. Hu, W. Yang

posted to enzyme free_energy qmmm by flbarroso on 2009-07-25 22:27:34 as

along with 1 person skoddet

Modeling biotransformation reactions by combined quantum mechanical/molecular mechanical approaches: from structure to activity.

Current topics in medicinal chemistry, Vol. 3, No. 11. (2003), pp. 1241-1256.

by L. Ridder, A. J. Mulholland

posted to enzyme qmmm simulation by flbarroso on 2009-07-25 22:26:33 as

Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions.

The journal of physical chemistry. B, Vol. 110, No. 6. (16 February 2006), pp. 2934-2941.

by E. Rosta, M. Klähn, A. Warshel

posted to enzyme qmmm simulation by flbarroso on 2009-07-25 22:26:07 as

pKa Calculations in Solution and Proteins with QM/MM Free Energy Perturbation Simulations: A Quantitative Test of QM/MM Protocols

The Journal of Physical Chemistry B, Vol. 109, No. 37. (1 September 2005), pp. 17715-17733.

by Demian Riccardi, Patricia Schaefer, Qiang Cui

posted to pka qmmm by flbarroso on 2009-07-19 19:27:06 as

along with 1 person qshao

Comparison of a QM/MM force field and molecular mechanics force fields in simulations of alanine and glycine ldquodipeptidesrdquo (Ace-Ala-Nme and Ace-Gly-Nme) in water in relation to the problem of modeling the unfolded peptide backbone in solution

Proteins: Structure, Function, and Bioinformatics, Vol. 50, No. 3. (15 February 2003), pp. 451-463.

by Hao Hu, Marcus Elstner, Jan Hermans

posted to force-fields peptide qmmm by flbarroso on 2009-07-19 02:20:03 as

along with 3 people Diego_Prada paddydu allmensch

Integrated Modeling Program, Applied Chemical Theory (IMPACT).

Journal of computational chemistry, Vol. 26, No. 16. (December 2005), pp. 1752-1780.

by Jay L. Banks, Hege S. Beard, Yixiang Cao, et al.Art E. Cho, Wolfgang Damm, Ramy Farid, Anthony K. Felts, Thomas A. Halgren, Daniel T. Mainz, Jon R. Maple, Robert Murphy, Dean M. Philipp, Matthew P. Repasky, Linda Y. Zhang, Bruce J. Berne, Richard A. Friesner, Emilio Gallicchio, Ronald M. Levy

posted to born mc md qmmm simulation by flbarroso on 2009-07-19 02:04:38 as

along with 2 people oteri onufriev

Solvent Effects on Global Reactivity Properties for Neutral and Charged Systems Using the Sequential Monte Carlo Quantum Mechanics Model

The Journal of Physical Chemistry B, Vol. 113, No. 13. (2 April 2009), pp. 4314-4322.

by Paula Jaramillo, Patricia Pérez, Patricio Fuentealba, Sylvio Canuto, Kaline Coutinho

posted to qmmm solvation by flbarroso on 2009-07-16 19:29:23 as

along with 1 person goncalojustino

Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies†

The Journal of Physical Chemistry B, Vol. 113, No. 5. (5 February 2009), pp. 1253-1272.

by Shina C. L. Kamerlin, Maciej Haranczyk, Arieh Warshel

posted to electrostatics pka qmmm by flbarroso on 2009-03-27 23:04:45 as

along with 1 person xavierprat

The pDynamo Program for Molecular Simulations using Hybrid Quantum Chemical and Molecular Mechanical Potentials

Journal of Chemical Theory and Computation, Vol. 4, No. 7. (1 July 2008), pp. 1151-1161.

by Martin J. Field

posted to modeling qmmm by flbarroso on 2009-03-17 19:09:08 as

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

Journal of Computational Chemistry, Vol. 11, No. 6. (1990), pp. 700-733.

by Martin J. Field, Paul A. Bash, Martin Karplus

posted to qmmm by flbarroso on 2009-03-17 19:07:10 as

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	Prediction and Rationalization of Protein pKa Values Using QM and QM/MM Methods [My Copy] The Journal of Physical Chemistry A, Vol. 109, No. 30. (1 August 2005), pp. 6634-6643. by Jan H. Jensen, Hui Li, Andrew D. Robertson, Pablo A. Molina posted to qmmm pka electrostatics by flbarroso on 2009-08-14 20:15:47 as
	Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods. [My Copy] Annual review of physical chemistry, Vol. 59, No. 1. (2008), pp. 573-601. by H. Hu, W. Yang posted to enzyme free_energy qmmm by flbarroso on 2009-07-25 22:27:34 as along with 1 person skoddet
	Modeling biotransformation reactions by combined quantum mechanical/molecular mechanical approaches: from structure to activity. [My Copy] Current topics in medicinal chemistry, Vol. 3, No. 11. (2003), pp. 1241-1256. by L. Ridder, A. J. Mulholland posted to enzyme qmmm simulation by flbarroso on 2009-07-25 22:26:33 as
	Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions. [My Copy] The journal of physical chemistry. B, Vol. 110, No. 6. (16 February 2006), pp. 2934-2941. by E. Rosta, M. Klähn, A. Warshel posted to enzyme qmmm simulation by flbarroso on 2009-07-25 22:26:07 as
	pKa Calculations in Solution and Proteins with QM/MM Free Energy Perturbation Simulations: A Quantitative Test of QM/MM Protocols [My Copy] The Journal of Physical Chemistry B, Vol. 109, No. 37. (1 September 2005), pp. 17715-17733. by Demian Riccardi, Patricia Schaefer, Qiang Cui posted to pka qmmm by flbarroso on 2009-07-19 19:27:06 as along with 1 person qshao
	Comparison of a QM/MM force field and molecular mechanics force fields in simulations of alanine and glycine ldquodipeptidesrdquo (Ace-Ala-Nme and Ace-Gly-Nme) in water in relation to the problem of modeling the unfolded peptide backbone in solution [My Copy] Proteins: Structure, Function, and Bioinformatics, Vol. 50, No. 3. (15 February 2003), pp. 451-463. by Hao Hu, Marcus Elstner, Jan Hermans posted to force-fields peptide qmmm by flbarroso on 2009-07-19 02:20:03 as along with 3 people Diego_Prada paddydu allmensch
	Integrated Modeling Program, Applied Chemical Theory (IMPACT). [My Copy] Journal of computational chemistry, Vol. 26, No. 16. (December 2005), pp. 1752-1780. by Jay L. Banks, Hege S. Beard, Yixiang Cao, et al.Art E. Cho, Wolfgang Damm, Ramy Farid, Anthony K. Felts, Thomas A. Halgren, Daniel T. Mainz, Jon R. Maple, Robert Murphy, Dean M. Philipp, Matthew P. Repasky, Linda Y. Zhang, Bruce J. Berne, Richard A. Friesner, Emilio Gallicchio, Ronald M. Levy posted to born mc md qmmm simulation by flbarroso on 2009-07-19 02:04:38 as along with 2 people oteri onufriev
	Solvent Effects on Global Reactivity Properties for Neutral and Charged Systems Using the Sequential Monte Carlo Quantum Mechanics Model [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 13. (2 April 2009), pp. 4314-4322. by Paula Jaramillo, Patricia Pérez, Patricio Fuentealba, Sylvio Canuto, Kaline Coutinho posted to qmmm solvation by flbarroso on 2009-07-16 19:29:23 as along with 1 person goncalojustino
	Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies† [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 5. (5 February 2009), pp. 1253-1272. by Shina C. L. Kamerlin, Maciej Haranczyk, Arieh Warshel posted to electrostatics pka qmmm by flbarroso on 2009-03-27 23:04:45 as along with 1 person xavierprat
	The pDynamo Program for Molecular Simulations using Hybrid Quantum Chemical and Molecular Mechanical Potentials [My Copy] Journal of Chemical Theory and Computation, Vol. 4, No. 7. (1 July 2008), pp. 1151-1161. by Martin J. Field posted to modeling qmmm by flbarroso on 2009-03-17 19:09:08 as
	A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations [My Copy] Journal of Computational Chemistry, Vol. 11, No. 6. (1990), pp. 700-733. by Martin J. Field, Paul A. Bash, Martin Karplus posted to qmmm by flbarroso on 2009-03-17 19:07:10 as

flbarroso's qmmm [11 articles] Export Sort

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electrostatics	446
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quantum_chemical	1
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