yzlab's library 32 articles Export

	Computational Insights into Aspartyl Protease Activity of Presenilin 1 (PS1) Generating Alzheimer Amyloid β-Peptides (Aβ40 and Aβ42) [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 10. (12 March 2009), pp. 2990-2999. by Rajiv Singh, Arghya Barman, Rajeev Prabhakar posted to protease by yzlab on 2009-10-28 17:49:38 as
	Solvation and Hydrogen Bonding in Alanine- and Glycine-Containing Dipeptides Probed Using Solution- and Solid-State NMR Spectroscopy [My Copy] Journal of the American Chemical Society, Vol. 131, No. 27. (15 July 2009), pp. 9579-9589. by Manasi P. Bhate, Jaie C. Woodard, Manish A. Mehta posted to spectroscopy peptide conformation by yzlab on 2009-10-05 02:40:34 as along with 2 people and 1 group carlosjavierna qaiser_fatmi Chang group
	Accurate interaction energies at density functional theory level by means of an efficient dispersion correction [My Copy] The Journal of Chemical Physics, Vol. 130, No. 17. (2009), 174101. by Alisa Krishtal, Kenno Vanommeslaeghe, András Olasz, Tamás Veszprémi, Christian Van Alsenoy, Paul Geerlings posted to vdw interaction by yzlab on 2009-09-18 23:27:57 as along with 2 people dlimmer Gershom
	Infrared Spectroscopy and Hydrogen-Bond Dynamics of Liquid Water from Centroid Molecular Dynamics with an Ab Initio-Based Force Field [My Copy] The Journal of Physical Chemistry B, Vol. 0, No. 0. (0000) by Francesco Paesani, Sotiris S. Xantheas, Gregory A. Voth posted to water spectroscopy quantum_dynamics polarizable by yzlab on 2009-09-09 03:09:30 as along with 1 person qshao
	A 21st century revisionist's view at a turning point in enzymology [My Copy] Nat Chem Biol, Vol. 5, No. 8. (20 July 2009), pp. 543-550. by Zachary D. Nagel, Judith P. Klinman posted to enzyme dynamics-reactivity by yzlab on 2009-08-24 20:47:53 as along with 2 people flbarroso paulschlesinger
	Strong frequency dependence of dynamical coupling between protein and water [My Copy] The Journal of Chemical Physics, Vol. 129, No. 15. (2008), 155105. by Natalia Shenogina, Pawel Keblinski, Shekhar Garde posted to energytransfer dynamics-reactivity by yzlab on 2009-08-19 19:30:34 as
	Structure of a serine protease poised to resynthesize a peptide bond [My Copy] Proceedings of the National Academy of Sciences, Vol. 106, No. 27. (7 July 2009), pp. 11034-11039. by Elena Zakharova, Martin P. Horvath, David P. Goldenberg posted to protease by yzlab on 2009-08-04 21:09:46 as along with 1 person carlosjavierna
	Recent progress in the biology and physiology of sirtuins [My Copy] Nature, Vol. 460, No. 7255. (30 July 2009), pp. 587-591. by Toren Finkel, Chu-Xia Deng, Raul Mostoslavsky posted to sir2 by yzlab on 2009-08-03 13:22:26 as along with 4 people cmzmasek greg guhjy reyez
	Parametrization of a reactive force field for aluminum hydride [My Copy] The Journal of Chemical Physics, Vol. 131, No. 4. (2009), 044501. by J. G. O. Ojwang, Rutger A. van Santen, Gert J. Kramer, Adri C. T. van Duin, William A. Goddard, III posted to forcefield by yzlab on 2009-08-02 13:43:01 as along with 1 person OjwangJGO
	Leveraging enzyme structure-function relationships for functional inference and experimental design: the structure-function linkage database. [My Copy] Biochemistry, Vol. 45, No. 8. (28 February 2006), pp. 2545-2555. by Scott C-H C. Pegg, Shoshana D. Brown, Sunil Ojha, et al.Jennifer Seffernick, Elaine C. Meng, John H. Morris, Patricia J. Chang, Conrad C. Huang, Thomas E. Ferrin, Patricia C. Babbitt posted to enzyme by yzlab on 2008-11-24 03:41:21 as along with 7 people NickFurnham grottenolm ucbcjbm kuhn tny jdiggans sim82
	Transition-State Theory Rate Calculations with a Recrossing-Free Moving Dividing Surface [My Copy] J. Phys. Chem. B, Vol. 112, No. 2. (17 January 2008), pp. 206-212. by T. Bartsch, T. Uzer, J. M. Moix, R. Hernandez posted to rate by yzlab on 2008-10-25 15:45:04 as
	Calculation of absolute protein-ligand binding free energy using distributed replica sampling [My Copy] The Journal of Chemical Physics, Vol. 129, No. 15. (2008) by Tomas Rodinger, Lynne P. Howell, Régis Pomès posted to pmf sampling by yzlab on 2008-10-20 18:49:00 as along with 3 people and 2 groups arlam ibuch jmccammon Chang group McCammon
	Enzymes as Working or Inspirational Electrocatalysts for Fuel Cells and Electrolysis [My Copy] posted to doe by yzlab on 2008-10-19 03:55:51 as
	Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity [My Copy] posted to compnano by yzlab on 2008-10-19 03:51:28 as
	Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost [My Copy] Acc. Chem. Res. (7 March 2008) by Tobias Schwabe, Stefan Grimme posted to dft by yzlab on 2008-10-19 03:47:37 as along with 1 person paulschlesinger
	Phosphate Binding Energy and Catalysis by Small and Large Molecules [My Copy] Acc. Chem. Res., Vol. 41, No. 4. (15 April 2008), pp. 539-548. by Janet R. Morrow, Tina L. Amyes, John P. Richard posted to phosphate by yzlab on 2008-10-19 03:47:06 as
	Quantum Mechanical Computations and Spectroscopy: From Small Rigid Molecules in the Gas Phase to Large Flexible Molecules in Solution [My Copy] Acc. Chem. Res. (29 February 2008) by Vincenzo Barone, Roberto Improta, Nadia Rega posted to spectroscopy by yzlab on 2008-10-19 03:45:55 as along with 3 people and 1 group A_Coletta_Thesis paulschlesinger middledomain Structural Biology Group TorVergata
	A Universal Approach to Solvation Modeling [My Copy] Acc. Chem. Res. (31 May 2008) by Christopher J. Cramer, Donald G. Truhlar posted to solvation by yzlab on 2008-10-19 03:44:44 as along with 1 person paulschlesinger
	Unraveling water's entropic mysteries: a unified view of nonpolar, polar, and ionic hydration. [My Copy] Accounts of chemical research, Vol. 41, No. 8. (19 August 2008), pp. 957-967. by D. Ben-Amotz, R. Underwood posted to solvation by yzlab on 2008-10-19 03:39:58 as along with 1 person flbarroso
	Exploring β-Sheet Structure and Interactions with Chemical Model Systems [My Copy] Acc. Chem. Res. (18 September 2008) by James S. Nowick posted to peptide by yzlab on 2008-10-19 03:37:06 as along with 1 person higueruelo
	Theoretical Analysis of Secondary Structures of β-Peptides [My Copy] Accounts of Chemical Research, Vol. 41, No. 10. (21 October 2008), pp. 1418-1427. by Yun-Dong Wu, Wei Han, De-Ping Wang, Yi Gao, Yi-Lei Zhao posted to peptide by yzlab on 2008-10-19 03:36:03 as along with 2 people jjurban paulschlesinger
	Predicting Hydrogen-Bond Strengths from Acid−Base Molecular Properties. The pKa Slide Rule: Toward the Solution of a Long-Lasting Problem [My Copy] Acc. Chem. Res. (16 October 2008) by Paola Gilli, Loretta Pretto, Valerio Bertolasi, Gastone Gilli posted to hb pka by yzlab on 2008-10-19 03:33:06 as along with 3 people zubatyuk bongo paulschlesinger
	Computed Crystal Energy Landscapes for Understanding and Predicting Organic Crystal Structures and Polymorphism [My Copy] Acc. Chem. Res. (17 October 2008) by Sarah Price posted to compnano by yzlab on 2008-10-19 03:30:02 as
	Orbital-dependent density functionals: Theory and applications [My Copy] Reviews of Modern Physics, Vol. 80, No. 1. (2008), 3. by Stephan Kümmel, Leeor Kronik posted to dft by yzlab on 2008-10-19 03:27:46 as along with 2 people eraserxp jsm
	Structure and interactions of biological helices [My Copy] Reviews of Modern Physics, Vol. 79, No. 3. (2007) by Alexei A. Kornyshev, Dominic J. Lee, Sergey Leikin, Aaron Wynveen posted to biophysics by yzlab on 2008-10-19 03:26:32 as along with 4 people and 1 group jeevanjyoti viktor21614 maurengo afenley Mauro
	Optimal Langevin modeling of out-of-equilibrium molecular dynamics simulations [My Copy] The Journal of Chemical Physics, Vol. 129, No. 7. (2008) by Cristian Micheletti, Giovanni Bussi, Alessandro Laio posted to cg pmf by yzlab on 2008-10-19 03:10:03 as along with 1 person paulschlesinger
	On the Crooks fluctuation theorem and the Jarzynski equality [My Copy] The Journal of Chemical Physics, Vol. 129, No. 9. (2008) by L. Y. Chen posted to sampling by yzlab on 2008-10-19 03:03:04 as along with 1 person agrossfield
	Predicting PDZ domain–peptide interactions from primary sequences [My Copy] Nature Biotechnology, Vol. 26, No. 9. (17 August 2008), pp. 1041-1045. by Jiunn R. Chen, Bryan H. Chang, John E. Allen, Michael A. Stiffler, Gavin Macbeath posted to membraneproteins by yzlab on 2008-10-19 03:00:13 as along with 5 people Evangelia phoenixzxl guhjy cabbagesofdoom zwang
	An experimentally guided umbrella sampling protocol for biomolecules [My Copy] The Journal of Chemical Physics, Vol. 129, No. 11. (2008) by Maria Mills, Ioan Andricioaei posted to pmf by yzlab on 2008-10-19 02:57:51 as
	Influence of cis double-bond parametrization on lipid membrane properties: How seemingly insignificant details in force-field change even qualitative trends [My Copy] The Journal of Chemical Physics, Vol. 129, No. 10. (2008) by Hector M. Seara, Tomasz Róg, Mikko Karttunen, Ramon Reigada, Ilpo Vattulainen posted to forcefield md membraneproteins by yzlab on 2008-10-19 02:56:31 as along with 2 people cjryan softsimu
	What are decision trees? [My Copy] Nature biotechnology, Vol. 26, No. 9. (September 2008), pp. 1011-1013. by Carl Kingsford, Steven L. Salzberg posted to clustering by yzlab on 2008-10-19 02:54:32 as along with 19 people and 2 groups guhjy megraw jwhitney daforerog svozil Yanno A_Olympia jfr ptrobajo chrisamiller markusd druvus Zephyrus brianb dullhunk sjcockell zwang GeeSharpMinor neils logics of knowledge Roswell Cancer Crosstalk
	Interfacing ab Initio Quantum Mechanical Method with Classical Drude Osillator Polarizable Model for Molecular Dynamics Simulation of Chemical Reactions [My Copy] J. Chem. Theory Comput., Vol. 4, No. 8. (12 August 2008), pp. 1237-1248. by Zhenyu Lu, Yingkai Zhang posted to polarizable qmmm shellmodel by yzlab on 2008-09-19 03:34:03 as

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peptide	3
pmf	3
spectroscopy	3
compnano	2
dft	2
dynamics-reactivity	2
enzyme	2
forcefield	2
membraneproteins	2
polarizable	2
protease	2
sampling	2
solvation	2
biophysics	1
cg	1
clustering	1
conformation	1
doe	1
energytransfer	1
hb	1
interaction	1
md	1
phosphate	1
pka	1
qmmm	1
quantum_dynamics	1
rate	1
shellmodel	1
sir2	1
vdw	1
water	1

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