moldyn_ich's library 25 articles Export

	Molecular dynamics simulations and KcsA channel gating. [My Copy] European biophysics journal : EBJ, Vol. 31, No. 3. (June 2002), pp. 207-216. by Indira H. Shrivastava, Mark S. Sansom posted to ksca by moldyn_ich on 2009-09-28 14:50:18 as
	Ion conductance vs. pore gating and selectivity in KcsA channel: Modeling achievements and perspectives [My Copy] Journal of Molecular Modeling, Vol. 13, No. 6. (1 July 2007), pp. 699-713. by Céline Boiteux, Sebastian Kraszewski, Christophe Ramseyer, Claude Girardet posted to ksca by moldyn_ich on 2009-09-28 14:48:33 as
	A gate mechanism indicated in the selectivity filter of the potassium channel KscA [My Copy] Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 117, No. 5. (1 May 2007), pp. 1121-1129. by J. Kóňa, M. Minozzi, V. Torre, P. Carloni posted to ksca by moldyn_ich on 2009-09-25 15:38:57 as
	QM/MM Methods for Biological Systems [My Copy] Atomistic Approaches in Modern Biology (2007), pp. 173-290. by Hans Senn, Walter Thiel posted to review qmmm by moldyn_ich on 2009-09-11 21:13:51 as
	Car–Parrinello Molecular Dynamics Simulations and Biological Systems [My Copy] Atomistic Approaches in Modern Biology In Atomistic Approaches in Modern Biology (2007), pp. 133-171. by Jens Thar, Werner Reckien, Barbara Kirchner posted to review cpmd by moldyn_ich on 2009-09-11 21:07:34 as
	A quasiclassical and approximate quantum mechanical study of the intramolecular isotope effect in proton transfer elementary reactions: the Ne + HD+ $rarr; NeH+(NeD+) + D(H) system at low and moderate collision energies (0.02?0.77 eV) [My Copy] Chemical Physics, Vol. 209, No. 2-3. (September 1996), pp. 355-365. by M. Gonzalez posted to ion_chan by moldyn_ich on 2009-09-07 21:48:18 as
	Acidity Differences between Inorganic Solids Induced by Their Framework Structure. A Combined Quantum Mechanics/Molecular Mechanics ab Initio Study on Zeolites [My Copy] Journal of the American Chemical Society, Vol. 120, No. 7. (1 February 1998), pp. 1556-1570. by Martin Brandle, Joachim Sauer posted to ion_chan by moldyn_ich on 2009-09-07 21:45:37 as
	Lewis acidity and basicity of cation-exchanged zeolites: QM/MM and density functional studies [My Copy] Journal of Molecular Catalysis A: Chemical (March 2002), pp. 275-282. by R. C. Deka, K. Hirao posted to ion_chan by moldyn_ich on 2009-09-07 21:44:29 as
	Modeling of Biomolecular Systems with the Quantum Mechanical and Molecular Mechanical Method Based on the Effective Fragment Potential Technique: Proposal of Flexible Fragments [My Copy] The Journal of Physical Chemistry A, Vol. 106, No. 44. (1 November 2002), pp. 10663-10672. by Bella L. Grigorenko, Alexander V. Nemukhin, Igor A. Topol, Stanley K. Burt posted to ion_chan by moldyn_ich on 2009-09-07 21:41:08 as
	Quantum Chemical Simulations of the Proton Transfer in Water Wires Attached to Molecular Walls [My Copy] The Journal of Physical Chemistry B, Vol. 107, No. 13. (1 April 2003), pp. 2958-2965. by Alexander V. Nemukhin, Bella L. Grigorenko, Igor A. Topol, Stanley K. Burt posted to ion_chan by moldyn_ich on 2009-09-07 21:36:26 as
	Direct dynamics study of N-protonated diglycine surface-induced dissociation. Influence of collision energy [My Copy] Journal of the American Society for Mass Spectrometry (December 2003), pp. 1402-1412. by Y. Wang, W. L. Hase, K. Song posted to ion_chan by moldyn_ich on 2009-09-07 21:34:55 as
	An ONIOM2 study on pyridine adsorption in the main channels of Li- and Na-MOR [My Copy] Journal of Molecular Catalysis A: Chemical, Vol. 256, No. 1-2. (18 August 2006), pp. 130-137. by Shuping Yuan, Jianuo Wang, Yun-Bo Duan, Yong-Wang Li, Haijun Jiao posted to ion_chan by moldyn_ich on 2009-09-07 21:29:01 as
	An ab initio direct dynamics simulation of protonated glycine surface-induced dissociation [My Copy] International Journal of Mass Spectrometry, Vol. 265, No. 2-3. (01 September 2007), pp. 326-336. by Kyoyeon Park, Kihyung Song, William L. Hase posted to ion_chan by moldyn_ich on 2009-09-07 21:02:46 as
	The protonation state of the Glu-71/Asp-80 residues in the KcsA potassium channel: a first-principles QM/MM molecular dynamics study. [My Copy] Biophysical journal, Vol. 93, No. 7. (1 October 2007), pp. 2315-2324. by Denis Bucher, Leonardo Guidoni, Ursula Rothlisberger posted to ion_chan by moldyn_ich on 2009-09-07 21:00:59 as
	A Molecular Basis for Agonist and Antagonist Actions at GABA<sub>C</sub> Receptors [My Copy] Chemical Biology & Drug Design, Vol. 71, No. 4. (2008), pp. 306-327. by Heba Abdel-Halim, Jane R. Hanrahan, David E. Hibbs, Graham A. R. Johnston, Mary Chebib posted to ion_chan by moldyn_ich on 2009-09-07 20:58:26 as
	Optimization of cutting schemes for the evaluation of molecular electrostatic potentials in proteins via Moving-Domain QM/MM. [My Copy] Journal of molecular modeling, Vol. 14, No. 6. (June 2008), pp. 479-487. by Lochana C. Menikarachchi, José A. Gascón posted to ion_chan by moldyn_ich on 2009-09-07 20:57:07 as
	Combined Quantum Mechanics/Molecular Mechanics Study on the Reversible Isomerization of Glucose and Fructose Catalyzed by Pyrococcus furiosus Phosphoglucose Isomerase [My Copy] Journal of the American Chemical Society, Vol. 130, No. 22. (1 June 2008), pp. 7022-7031. by Ruibo Wu, Hujun Xie, Zexing Cao, Yirong Mo posted to ion_chan by moldyn_ich on 2009-09-07 20:55:44 as
	Functional role of Asp160 and the deprotonation mechanism of ammonium in the Escherichia coli ammonia channel protein AmtB. [My Copy] The journal of physical chemistry. B, Vol. 113, No. 14. (9 April 2009), pp. 4922-4929. by Yuchun Lin, Zexing Cao, Yirong Mo posted to ion_chan by moldyn_ich on 2009-09-07 17:50:29 as
	Unified Approach for Molecular Dynamics and Density-Functional Theory [My Copy] Physical Review Letters, Vol. 55, No. 22. (Nov 1985), pp. 2471-2474. by R. Car, M. Parrinello posted to methodology by moldyn_ich on 2009-09-04 16:21:06 as along with 5 people and 1 group whitead gferencz and_ped10 eyliu hmk Jiang Research Group
	Free-energy profiles for ions in the influenza M<SUB><FONT SIZE='-1'>2</FONT></SUB>-TMD channel [My Copy] Proteins: Structure, Function, and Bioinformatics, Vol. 76, No. 4. (2009), pp. 794-807. by Morad Mustafa, Douglas J. Henderson, David D. Busath posted to md by moldyn_ich on 2009-09-04 15:56:11 as along with 2 people agrossfield paulschlesinger
	Mixed modes in opening of KcsA potassium channel from a targeted molecular dynamics simulation [My Copy] Biochemical and Biophysical Research Communications, Vol. 388, No. 1. (09 October 2009), pp. 86-90. by Wenyu Zhong, Wanlin Guo posted to md by moldyn_ich on 2009-09-04 15:49:53 as
	DFT modeling of biological systems [My Copy] physica status solidi (b), Vol. 243, No. 11. (2006), pp. 2500-2515. by Simone Raugei, Francesco L. Gervasio, Paolo Carloni posted to review dft by moldyn_ich on 2009-09-04 14:01:37 as
	The Protonation State of the Glu-71/Asp-80 Residues in the KcsA Potassium Channel: A First-Principles QM/MM Molecular Dynamics Study [My Copy] Vol. 93, No. 7. (1 October 2007), pp. 2315-2324. by Denis Bucher, Leonardo Guidoni, Ursula Rothlisberger posted to qmmm potassium dft by moldyn_ich on 2009-09-04 14:00:23 as
	Polarization effects and charge transfer in the KcsA potassium channel [My Copy] Biophysical Chemistry, Vol. 124, No. 3. (01 December 2006), pp. 292-301. by D. Bucher, S. Raugei, L. Guidoni, et al.M. Dalperaro, U. Rothlisberger, P. Carloni, M. Klein posted to potassium dft by moldyn_ich on 2009-09-04 13:58:55 as
	Potassium permeation through the KcsA channel: a density functional study [My Copy] Biochimica et Biophysica Acta (BBA)/Biomembranes (June 2002), pp. 1-6. by L. Guidoni, P. Carloni posted to potassium dft by moldyn_ich on 2009-09-04 13:57:10 as

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moldyn_ich's library 25 articles Export

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