zfekete's library 135 articles Export

	Crown Ethers: Sensors for Ions and Molecular Scaffolds for Materials and Biological Models [My Copy] Chemical Reviews, Vol. 104, No. 5. (1 May 2004), pp. 2723-2750. by George W. Gokel, W. Matthew Leevy, Michelle E. Weber posted to efi2get crown_ether by zfekete on 2009-11-27 08:10:03 as
	Crown-ether containing copolymers as selective membranes for quartz crystal microbalance chemical sensors [My Copy] Polymer International, Vol. 49, No. 9. (2000), pp. 926-930. by Philip L. Drake, Gareth J. Price posted to efi2get crown_ether by zfekete on 2009-11-27 07:57:05 as
	Electroanalysis and biosensors [My Copy] Analytical Chemistry, Vol. 67, No. 12. (1 June 1995), pp. 487-492. by Joseph Wang posted to efi2get crown_ether by zfekete on 2009-11-27 07:54:00 as
	Solution pKa Values of the Green Fluorescent Protein Chromophore from Hybrid Quantum-Classical Calculations [My Copy] The Journal of Physical Chemistry B, Vol. 108, No. 1. (1 January 2004), pp. 477-489. by Christina Scharnagl, Robert A. Raupp-Kossmann posted to titration_behavior thermochemistry theoretical_study state_proton_transfer quantum_chemical protonation_state mopac harmonic-oscillator green_fluorescent_protein experimental_model dissociation_constants conformational_energies configurational_space approximation 2look by zfekete on 2009-11-24 09:31:01 as
	Correlations between MO eigenvectors and enthalpies of formation for simple organic substances [My Copy] Thermochimica Acta, Vol. 495, No. 1-2. (10 November 2009), pp. 14-21. by Matthew C. J. Lee, Derek W. Smith posted to qspr enthalpies_of_formation eigenvectors by zfekete on 2009-11-23 07:32:05 as
	The JCSG MR pipeline: optimized alignments, multiple models and parallel searches. [My Copy] Acta crystallographica. Section D, Biological crystallography, Vol. 64, No. Pt 1. (January 2008), pp. 133-140. by Robert Schwarzenbacher, Adam Godzik, Lukasz Jaroszewski posted to search_models recognition_algorithms parallel_searches parallel_processing homologue fasta crystallographic_refinement alignment_methods by zfekete on 2009-11-21 15:46:28 as
	An ant colony optimisation algorithm for the 2D and 3D hydrophobic polar protein folding problem. [My Copy] BMC bioinformatics, Vol. 6, No. 1. (2005) by Alena Shmygelska, Holger H. Hoos posted to proteins polynomial_time folding ant_colony_optimisation algorithm by zfekete on 2009-11-21 15:39:18 as along with 1 person dinos66
	Minimized protein structures: a little goes a long way. [My Copy] Proceedings of the National Academy of Sciences of the United States of America, Vol. 94, No. 19. (16 September 1997), pp. 10010-10011. by M. N. Nedwidek, M. H. Hecht posted to proteins protein_structures mini-peptides folding by zfekete on 2009-11-21 15:37:04 as along with 1 person and 2 groups sangeetha Bioinformatics insilicodrug
	High-Level ab Initio Calculations of Interaction Energies of C2H4−CH4 and C2H6−CH4 Dimers: A Model Study of CH/π Interaction [My Copy] The Journal of Physical Chemistry A, Vol. 103, No. 41. (1 October 1999), pp. 8265-8271. by Seiji Tsuzuki, Kazumasa Honda, Tadafumi Uchimaru, Masuhiro Mikami, Kazutoshi Tanabe posted to tsuzukitanabe_1999 2look by zfekete on 2009-11-19 16:43:14 as
	New Medium-Size Basis Sets To Evaluate the Dispersion Interaction of Hydrocarbon Molecules [My Copy] The Journal of Physical Chemistry A, Vol. 102, No. 12. (1 March 1998), pp. 2091-2094. by Seiji Tsuzuki, Tadafumi Uchimaru, Masuhiro Mikami, Kazutoshi Tanabe posted to williamsmalhotra_2006 tsuzukitanabe_1998 2look by zfekete on 2009-11-19 16:15:37 as
	Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 7. (14 July 2009), pp. 1749-1760. by Jan Řezáč, Jindřich Fanfrlík, Dennis Salahub, Pavel Hobza posted to pm6dh by zfekete on 2009-11-19 15:56:22 as along with 2 people carlosjavierna goncalojustino
	Improved Hydrogen Bonding at the NDDO-Type Semiempirical Quantum Mechanical/Molecular Mechanical Interface [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 9. (8 September 2009), pp. 2206-2211. by Qiantao Wang, Richard A. Bryce posted to interaction_energy 2look by zfekete on 2009-11-19 15:53:59 as
	Azetidine-Derived Amino Acids versus Proline Derivatives. Alternative Trends in Reverse Turn Induction [My Copy] The Journal of Organic Chemistry, Vol. 73, No. 5. (1 March 2008), pp. 1704-1715. by Jose L. Baeza, Guillermo Gerona-Navarro, Jesus Perez de Vega, M. Teresa Garcia-Lopez, Rosario Gonzalez-Muniz, Mercedes Martin-Martinez posted to madrid csic aze 2look 2-alkyl-2-carboxyazetidine by zfekete on 2009-11-19 07:56:51 as
	Benzene-Water (BZW(n) (n = 1 - 10)) Clusters. [My Copy] The journal of physical chemistry. A (3 November 2009) by M. Prakash, K. Gopal Samy, V. Subramanian posted to water_clusters bader 2look by zfekete on 2009-11-19 07:50:05 as
	Close contacts between carbonyl oxygen atoms and aromatic centers in protein structures: pi...pi or lone-pair...pi interactions? [My Copy] The journal of physical chemistry. B, Vol. 111, No. 30. (2 August 2007), pp. 8680-8683. by Alok Jain, Chandra Shekhar S. Purohit, Sandeep Verma, Ramasubbu Sankararamakrishnan posted to protein_structures md_simulations lone_pair 2look by zfekete on 2009-11-19 07:39:16 as
	Water-nucleobase "stacking": H-pi and lone pair-pi interactions in the atomic resolution crystal structure of an RNA pseudoknot. [My Copy] Journal of the American Chemical Society, Vol. 125, No. 30. (30 July 2003), pp. 8998-8999. by Sanjay Sarkhel, Alexander Rich, Martin Egli posted to theoretical_studies interaction aromatic_rings 2look by zfekete on 2009-11-19 07:38:18 as
	Lone pair-pi and pi-pi interactions play an important role in proton-coupled electron transfer reactions. [My Copy] Journal of the American Chemical Society, Vol. 129, No. 19. (16 May 2007), pp. 6199-6203. by Gino A. DiLabio, Erin R. Johnson posted to lone_pair 2look by zfekete on 2009-11-19 07:37:52 as
	Structural Versatility of Oxalamide-Based Compounds: A Computational Study on the Isomerization of the Oxalamide Group and the Structural Preferences of the Polyoxalamides [My Copy] The Journal of Organic Chemistry, Vol. 66, No. 24. (1 November 2001), pp. 8076-8085. by Elaine Armelin, Carlos Aleman, J. Puiggali posted to mopac enpart 2look by zfekete on 2009-11-18 12:39:27 as
	Accurate Calculation of the Heats of Formation for Large Main Group Compounds with Spin-Component Scaled MP2 Methods [My Copy] The Journal of Physical Chemistry A, Vol. 109, No. 13. (1 April 2005), pp. 3067-3077. by Stefan Grimme posted to electron_correlation density_functional_theory 2look by zfekete on 2009-11-17 11:40:41 as
	Ion channels: Coughing up flu's proton channels [My Copy] Nature, Vol. 451, No. 7178. (30 January 2008), pp. 532-533. by Christopher Miller posted to ion_channel influenza_virus hydrogen_ion flu_virus by zfekete on 2009-11-17 09:22:30 as along with 1 person lyndallsarkies
	Combined experimental studies and theoretical calculations to yield the complete molecular structure and vibrational spectra of (CH3)3GeH. [My Copy] The journal of physical chemistry. A, Vol. 113, No. 17. (30 April 2009), pp. 5195-5204. by María L. Roldán, Silvia A. Brandán, Sarah L. Masters Née Hinchley, et al.Derek A. Wann, Heather E. Robertson, David W. Rankin, Aída Ben B. Altabef posted to wls vibrational-spectra theoretical_prediction theoretical_calculations sqmff molecular_structure 2look by zfekete on 2009-11-14 10:12:36 as
	Coordinate Systems and the Calculation of Molecular Properties [My Copy] The Journal of Physical Chemistry A, Vol. 106, No. 3. (1 January 2002), pp. 563-566. by Michael J. Potter, Michael K. Gilson posted to molecular-modeling conformations 2look by zfekete on 2009-11-13 11:09:27 as
	Fourier Grid Hamiltonian Method for Solving the Vibrational Schrodinger Equation in Internal Coordinates: Theory and Test Applications† [My Copy] The Journal of Physical Chemistry A, Vol. 107, No. 37. (1 September 2003), pp. 7204-7214. by Jernej Stare, Gabriel G. Balint-Kurti posted to vibrational-spectra internal-coordinate by zfekete on 2009-11-11 12:20:11 as along with 1 person and 1 group mkowa Femtochemistry_LMU
	Does Electrospray Ionization Produce Gas-Phase or Liquid-Phase Structures? [My Copy] Journal of the American Chemical Society, Vol. 130, No. 33. (1 August 2008), pp. 10842-10843. by Zhixin Tian, Steven R. Kass posted to zwitterion phenoxide electrospray-ionization carboxylate by zfekete on 2009-11-11 10:13:43 as
	Vibrational Spectroscopy of the G. . .C Base Pair: Experiment, Harmonic and Anharmonic Calculations, and the Nature of the Anharmonic Couplings [My Copy] The Journal of Physical Chemistry A, Vol. 109, No. 31. (1 August 2005), pp. 6974-6984. by Brina Brauer, R. Benny Gerber, Martin Kabelač, et al.Pavel Hobza, Joost M. Bakker, Ali G. Abo Riziq, Mattanjah S. de Vries posted to vscf vibrational-spectra hydrogen-bond hobza-p gerber-rb anharmonic 2look by zfekete on 2009-11-10 16:22:18 as
	Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids [My Copy] Journal of Computational Chemistry, Vol. 30, No. 4. (2009), pp. 589-600. by Wenbo Yu, Lei Liang, Zijing Lin, Sanliang Ling, Maciej Haranczyk, Maciej Gutowski posted to protonated dft conformers amino-acids by zfekete on 2009-11-06 12:25:47 as along with 2 people Lombardo_7 middledomain
	Vibrational Spectroscopy of 1,1-Difluorocyclopropane-d0, -d2, and -d4: The Equilibrium Structure of Difluorocyclopropane [My Copy] The Journal of Physical Chemistry A, Vol. 111, No. 13. (1 April 2007), pp. 2498-2506. by Norman C. Craig, David Feller, Peter Groner, Hong Y. Hsin, Donald C. McKean, Deacon J. Nemchick posted to vibrational-spectra mckean-dc by zfekete on 2009-11-05 15:06:00 as
	Molecular Structure of 9H-Adenine Tautomer: Gas-Phase Electron Diffraction and Quantum-Chemical Studies [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Natalja Vogt, Olga V. Dorofeeva, Victor A. Sipachev, Anatolii N. Rykov posted to vibrational-spectra modeling electron-diffraction by zfekete on 2009-11-05 15:03:41 as
	Study of the Thymine Molecule: Equilibrium Structure from Joint Analysis of Gas-Phase Electron Diffraction and Microwave Data and Assignment of Vibrational Spectra Using Results of Ab initio Calculations [My Copy] The Journal of Physical Chemistry A, Vol. 112, No. 33. (1 August 2008), pp. 7662-7670. by Natalja Vogt, Leonid S. Khaikin, Olga E. Grikina, Anatolii N. Rykov, Jürgen Vogt posted to vibrational-spectra thymine sqcff ab-initio by zfekete on 2009-11-05 15:01:51 as
	s-trans-1,3-Butadiene and Isotopomers: Vibrational Spectra, Scaled Quantum-Chemical Force Fields, Fermi Resonances, and C−H Bond Properties [My Copy] The Journal of Physical Chemistry A, Vol. 110, No. 26. (1 July 2006), pp. 8044-8059. by Donald C. McKean, Norman C. Craig, Yurii N. Panchenko posted to sqcff mckean-dc isotopomers by zfekete on 2009-11-05 15:00:01 as
	Neurosteroid modulation of GABA(A) receptors: Molecular determinants and significance in health and disease. [My Copy] Neurochem Int (16 October 2007) by Elizabeth A A. Mitchell, Murray B B. Herd, Benjamin G G. Gunn, Jeremy J J. Lambert, Delia Belelli posted to receptor plasticity neurosteroids gabaa by zfekete on 2009-11-05 11:46:43 as along with 1 person schmoutz
	Aromatic van der Waals Clusters: Structure and Nonrigidity [My Copy] The Journal of Physical Chemistry, Vol. 100, No. 32. (1 January 1996), pp. 13348-13366. by S. Sun, E. R. Bernstein posted to van-der-waals floppy-systems clusters aromatic by zfekete on 2009-11-05 10:50:58 as
	An Evaluation of Harmonic Vibrational Frequency Scale Factors [My Copy] The Journal of Physical Chemistry A, Vol. 111, No. 45. (1 November 2007), pp. 11683-11700. by Jeffrey P. Merrick, Damian Moran, Leo Radom posted to zpve vibrational scaling harmonic frequency by zfekete on 2009-11-05 10:40:04 as
	Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties [My Copy] Journal of Chemical Theory and Computation, Vol. 3, No. 2. (1 March 2007), pp. 407-433. by Kevin E. Riley, Bryan T. Op't Holt, Kenneth M. Merz posted to dft critical-assessment benchmark by zfekete on 2009-11-05 10:23:10 as along with 1 person daevans
	Theoretical study of helical structure caused by chirality of cysteine dimer [My Copy] International Journal of Quantum Chemistry, Vol. 105, No. 1. (2005), pp. 66-73. by Shu-Zhen Liu, Hong-Qi Wang, Zheng-Yu Zhou, Xiu-Li Dong, Xiao-Li Gong posted to zvpe zero-point theoretical chiral-discrimination by zfekete on 2009-11-05 07:36:28 as along with 1 person krapnik
	Theoretical study of chiral discrimination in the hydrogen bonding complexes of the hydrazine dimer [My Copy] International Journal of Quantum Chemistry, Vol. 101, No. 3. (2005), pp. 340-347. by Dongmei Du, Aiping Fu, Zhengyu Zhou posted to zvpe zero-point hydrogen-bond chiral-discrimination by zfekete on 2009-11-05 07:35:49 as along with 1 person krapnik
	Protein Segments with Conformationally Restricted Amino Acids Can Control Supramolecular Organization at the Nanoscale [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 7. (27 July 2009), pp. 1623-1629. by David Zanuy, Gema Ballano, Ana I. Jiménez, et al.Jordi Casanovas, Nurit Haspel, Carlos Cativiela, David Curcó, Ruth Nussinov, Carlos Alemán posted to protein conformation by zfekete on 2009-11-04 17:33:57 as along with 1 person higueruelo
	New Scale Factors for Harmonic Vibrational Frequencies Using the B3LYP Density Functional Method with the Triple-ζ Basis Set 6-311+G(d,p) [My Copy] The Journal of Physical Chemistry A, Vol. 109, No. 12. (1 March 2005), pp. 2937-2941. by M. P. Andersson, P. Uvdal posted to vibrational scaling frequencies by zfekete on 2009-11-04 16:08:32 as
	Harmonic Vibrational Frequencies: Scaling Factors for HF, B3LYP, and MP2 Methods in Combination with Correlation Consistent Basis Sets [My Copy] The Journal of Physical Chemistry A, Vol. 108, No. 42. (1 October 2004), pp. 9213-9217. by Pankaj Sinha, Scott E. Boesch, Changming Gu, Ralph A. Wheeler, Angela K. Wilson posted to vibrational scaling frequencies by zfekete on 2009-11-04 15:46:28 as
	Uncertainties in Scaling Factors for ab Initio Vibrational Frequencies [My Copy] The Journal of Physical Chemistry A, Vol. 109, No. 37. (1 September 2005), pp. 8430-8437. by Karl K. Irikura, Russell D. Johnson, Raghu N. Kacker posted to zero-point vibrational by zfekete on 2009-11-04 15:18:53 as
	Hydrogen Bonding of Hydrates of Double Acetic Acid Molecules [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 24. (18 June 2009), pp. 6841-6848. by Liang Pu, Yueming Sun, Zhibing Zhang posted to 2look by zfekete on 2009-11-04 14:02:08 as
	Estimation of N−H···O═C Intramolecular Hydrogen Bond Energy in Polypeptides [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 27. (9 July 2009), pp. 7927-7932. by Milind M. Deshmukh, Shridhar R. Gadre posted to 2look by zfekete on 2009-11-04 14:00:36 as along with 1 person carlosjavierna
	Bonding Elucidation of the Three Common Acids H2SO4, HNO3, and HClO4 [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Apostolos Kalemos, Aristides Mavridis posted to 2look by zfekete on 2009-11-04 13:57:37 as along with 1 person Gershom
	Hydrogen Bonding to Alkanes: Computational Evidence [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 27. (9 July 2009), pp. 7940-7944. by Solveig G. Olesen, Steen Hammerum posted to hydrogen-bond computational alkanes ab-initio by zfekete on 2009-11-04 13:55:05 as along with 2 people carlosjavierna Gershom
	True solutions of single-walled carbon nanotubes for assembly into macroscopic materials [My Copy] Nature Nanotechnology, Vol. advance online publication (01 November 2009) by Virginia A. Davis, Parra-VasquezA, Micah J. Green, et al.Pradeep K. Rai, Natnael Behabtu, Valentin Prieto, Richard D. Booker, Judith Schmidt, Ellina Kesselman, Wei Zhou, Hua Fan, Wade W. Adams, Robert H. Hauge, John E. Fischer, Yachin Cohen, Yeshayahu Talmon, Richard E. Smalley, Matteo Pasquali posted to self-assembly polymer nanotubes by zfekete on 2009-11-04 07:52:08 as
	Theoretical Studies of Short Polyproline Systems: Recalibration of a Molecular Ruler† [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 16. (23 April 2009), pp. 4639-4646. by Elena Dolghih, Wilfredo Ortiz, Seonah Kim, Brent P. Krueger, Jeffrey L. Krause, Adrian E. Roitberg posted to theoretical spectroscopy polyproline molecular model by zfekete on 2009-11-03 10:08:29 as
	AM1 Parameters for the Prediction of 1H and 13C NMR Chemical Shifts in Proteins† [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 43. (29 October 2009), pp. 11550-11559. by Duane E. Williams, Martin B. Peters, Bing Wang, Adrian E. Roitberg, Kenneth M. Merz posted to shifts semiempirical proteins prediction parameters nmr chemical am1 by zfekete on 2009-11-03 10:08:07 as along with 1 person francescamocci
	Smaller and Faster: The 20-Residue Trp-Cage Protein Folds in 4 μs [My Copy] Journal of the American Chemical Society, Vol. 124, No. 44. (1 November 2002), pp. 12952-12953. by Linlin Qiu, Suzette A. Pabit, Adrian E. Roitberg, Stephen J. Hagen posted to trp-cage molecular-dynamics molecular model folding dynamics by zfekete on 2009-11-03 10:06:53 as
	A Vibrational Eigenfunction of a Protein: Anharmonic Coupled-Mode Ground and Fundamental Excited States of BPTI [My Copy] The Journal of Physical Chemistry B, Vol. 101, No. 9. (1 February 1997), pp. 1700-1706. by Adrian E. Roitberg, R. Benny Gerber, Mark A. Ratner posted to vibrational theoretical spectroscopy protein by zfekete on 2009-11-03 10:04:22 as
	All-Atom Structure Prediction and Folding Simulations of a Stable Protein [My Copy] Journal of the American Chemical Society, Vol. 124, No. 38. (1 September 2002), pp. 11258-11259. by Carlos Simmerling, Bentley Strockbine, Adrian E. Roitberg posted to molecular-dynamics molecular modeling folding dynamics by zfekete on 2009-11-03 10:02:48 as

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alzheimer	8
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zfekete's library 135 articles Export

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