Source: http://www.qct.manchester.ac.uk/research/literature-presentations/
Timestamp: 2019-04-20 12:45:41+00:00

Document:
663 9/1 Cesar Kramer, Spinn and Liedl, JCTC, 10, 4488 (2014).
618 6/1 Tim Jenkins et al. PCCP, 13, 11644 (2011).
641 18/7 PLA Brameld, Kuhn, Reuter and Stahl, JCIM, 48, 1 (2008).
+ Clerc “The Swarm and The Queen” ??
610 25/10 Francois FFT, Cochran, Cooley et al. , Proc of the IEEE, 55, 1664 (1967) + assorted docs.
559 20-Jul PLA Gillespie et al. (LCP), Chem.Eur.J., 16, 3363 (2010).
560 27-Jul Anthony Nadas, Vukovic, Hay, Comp & Theor. Chem. , 988, 75 (2012).
465 29-Jan Alex Liao and Nicklaus, JCIM, 49, 2801 (2009).
466 05-Feb PLA Vanommeslaeghe, Hatcher,…Mackerell, J.Comp.Chem., 31, 671 (2010).
468 19-Feb Sol Meija Powerpoint on own work + Bader, J.Phys.Chem.A. , 113, 10391 (2009).
469 26-Feb Alex Mirtra, Roy, Kar, Ojha, Roy, Chemometrics, 24, 22 (2010).
471 12-May Anthony Laurence, Brameld, Graton, Le Questel, Renault, J.Med.Chem.,52, 4073 (2009).
472 21-May Linus Say, Sutcliffe and Scrutton, PNAS, 104, 507 (2007).
473 28-May Alex Tao, Han and Tao, J.Phys.Chem.A., 112, 775 (2008).
474 04-Jun PLA Zhou, Huang and Caflisch, Current Topics in Med. Chem., 10, 33 (2010).
475 11-Jun Yongna Morgado, Jurecka, Svozil, Hobza and Sponer, PCCP, 12, 3522 (2010).
476 17-Jun Matt Vener, Egorova, Fomin, Tsirelson, Chem.Phys.Lett., 440, 279 (2007) + powerpoint?
477 24-Jun Ibon Alkorta Ponder…. Head-Gordon, J.Phys.Chem., 114, 2549 (2010).
480 13-Aug Yongna Powerpoint, own research on Crambin paper.
481 20-Aug Ibon Powerpoint on carbohydrate work.
482 26-Aug Anthony Devereux, Popelier, McLay, PCCP, 11, 1595 (2009).
483 03-Sep Mark Loving, Alberts, Sherman, Current Topics in Med. Chem., 10, 14 (2010).
484 08-Sep Alex Ho and Coote, Theor Chem Acc, 125, 3 (2010).
485 20-Sep PLA Johnson, Keinan, …. Yang, J.Am.Chem.Soc, 132, 6498 (2010).
487 03-Oct Matt Bartok, Payne, Kondor, Csanyi, Phys.Rev.Lett., 104, 136403 (2010).
488 11-Oct Mark Ahmed, Vogt, Bajorath, J.Chem.Inf.Model., 50, 487 (2010).
489 15-Oct Stephen Paton, Goodman, J.Chem.Inf.Model.,49, 944 (2009).
490 22-Oct Anthony Laurence, Graton, Berthelot, LeQuestel,… Renault, J.Org.Chem., 75, 4105 (2010).
491 28-Oct PLA Milletti, Storchi,… Cruciani, Eur.J.Med.Chem., 45, 4270 (2010).
492 05-Nov Matt Elking, Perera, Duke, Darden, Perdersen, J.Comput.Chem., 31, 2702 (2010).
495 25-Nov Mark Kombarov, Altieri, …, Titarenko, Mol.Divers. 14, 193 (2010) and Beno, Langley, JCIM, 50, 1159 (2010).
496 03-Dec Anthony Kawasaki, Chufan, Lafont,… Freire, Chem.Biol.Drug Des., 75, 143 (2010).
420 08-Jan Matt Mills Dinur and Hagler, J.Comp.Chem., 15, 919 (1994).
424 13-Feb Glenn Hawe Nicolaou, Brown, Pattichis, Current Opin. Drug. Discov. & Develop 10, 316 (2007).
430 27-Mar Griffiths Dey and Caflisch, J.Chem.Inf.Model, 48, 679 (2008).
431 02-Apr Hawe Nicolotti, Gillet, Fleming , Green, J.Med.Chem., 45, 5069 (2002).
432 16-Apr Majeed Kabelac… Cramer, Hobza, PCCP, 9 , 5000 (2007).
433 24-Apr Green Torrent-Sucarrat, de Proft, Geerlings, Ayers. Chem. A Eur.J., 14, 8652 (2008).
434 01-May Matt Walsch and Liang, J.Comput.Chem., 30, 893 (2009).
445 13-Aug Yongna Gervasio, Chelli, Procacci, Schettino, PROTEINS: Structure, Functions and Genetics, 48, 117 (2002).
448b Best, Buchete, Hummer, Biophys.J. Biophys.Lett., 8 April 2008.
383 13-Mar Harding Cash et al., Mutat. Res, 585, 170 (2005).
411 24-Oct Mills Lorenzo,…,Mosquera, JCIM, 46, 2056 (2006).
331 18-Jan Handley Pakiari and Eskandari, J.of.Mol.Struct (Theochem), 2006, 759, 51.
(b) Luan et al. Pharma. Research, 2005, 22, 1454.
358 17-Aug Handley (a) Rasmussen, Ren, Ponder, Jensen, Int.J.Quant.Chem., 2007, 107, 1390.
365 19-Oct Handley Latino et al. Int.J.Quant.Chem., 2007, 107, 2120.
319 22-Sep PLA Hamad, … Catlow, …Price, J.Phys.Chem, 2006, 110, 3323.
325 03-Nov Andrew Youngs, Del Popolo and Kohanoff, J.Phys.Chem. 2006, 110, 5697.
249 05-Nov Rafat Costales, Blanco, Pendas, Mori-Sanchez, Luana.
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160 03-May Usman Hasegawa, K., Y. Miyashita, et al. (1997). “GA strategy for variable selection in QSAR studies: GA-based PLS analysis of Calcium Channel Antagonists.” J.Chem.Inf.Comput.Sci 97: 306-310.
162 21-May PLA Sullivan, J. J., A. D. Jones, et al. (2000). “QSAR treatment of electronic substituent effects using frontier orbital theory and topological parameters.” J.Chem.Inf.Comput.Sci 40: 1113-1127.
163 12-Jun Liem Mahoney, M. W. and W. L. Jorgensen (2001). “Diffusion Constant of the TIP5P model of liquid water.” J.Chem.Phys. 114: 363-366.
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167 01-Aug PLA Jedlovszky, P. and R. Vallauri (1997). “Computer simulations of liquid HF by a newly developed polarizable potential model.” J.Chem.Phys. 107(23): 10166-10176.
168 27-Aug Rafat Nakumura, S., D. Kyono, et al. (2002). “New Mthod for Parallel Computation of Hessian Matrix of Conformational Energy Function in Internal Coordinates.” J.of. Comp.Chem. 23: 463-469.
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172 21-Oct Nakul Lundqvist, M. J. and L. A. Eriksson (2000). “HYdroxyl Radical Reactions with Phenol as a model for generation of biologically reactive tyrosyl radicals.” J.Phys.Chem.B 104: 848-855.
173 31-Oct PLA Patani, G. A. and E. J. LaVoie (1996). “Bioisosterism: A rational approach in drug design.”Chem.Rev. 96(8): 3147-3176.
174 18-Nov Rafat Grembecka, J., P. Kedzierski, et al. (2001). “Electrostatic Models of Inhibitory Activity.” Int.J.of Quan. Chem. 83: 180-192.
175 05-Dec Smith Maw, H. H. and L. H. Hall (2001). “E-state modeling of corticosteroids binding affinity validation of model for small data set.” J.Chem.Inf.Comput.Sci 41: 1248-1254.
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177 20-Dec Devereux Green, M. E. (2002). “Partially Cahrged H5O2 as a chemical switch: a bond order and atoms in Molecules study of hydrogen bonding determined by surrounding groups.” J.Phys.Chem.A106: 11221-11226.
107 12/1 NOJ Fuentealba, P. and A. Savin (2000). “Electronic Structure and Bonding of the Ground State of Alkaline-Earth-Metal Monoxides and Carbides.” J. Phys. Chem.A 104: 10882-10886.
108 19/1 PLA Sponer, J., J. Leszczynski, et al. (1996). “Structures and Energies of Hydrogen-Bonded DNA Base Pairs. A Nonempirical Study with Inclusion of Electron Correlation.” J. Phys.Chem. 100: 1965-1974.
109 26/1 Laurent Freitag, M. A., M. S. Gordon, et al. (2000). “Evaluation of Charge Penetration between Distributed Multipolar Expansions.” J.Chem.Phys. 112: 7300-7306.
110 1/2 Paul Leo, A. J. (1998). Octanol/Water Partition Coefficients. Encyclo. of Comp.Chem., Wiley: 1960-1968.
111 9/2 Usman Kubinyi, H. (1998). Comparative Molecular Field Analysis (CoMFA). Encycl. of Comp.Chem. P. v. R. Schleyer, Wiley.
112 16/2 NOJ Cioslowski, J. and G. H. Liu (1999). “Topology of electron-electron interactions in atoms and molecules. II. The correlation cage.” J. Chem. Phys. 110(4): 1882-1887.
113 23/2 PLA Cioslowski, J. (1998). Electronic Wavefunctions Analysis. Encycl. of Comp.Chem. P. Schleyer. Chichester, Wiley. 2: 892-905.
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123 4/5 NOJ Molina, J., J. A. Dobabdo, et al. (2001). “Recognizing a Triple Bond between Main Group Atoms.”Theor.Chem.Accts 105: 365-373.
125 18/5 Laurent Guerra, C. F., F. M. Bickelhaupt, et al. (1999). “The Nature of teh Hydrogen Bond in DNA Base Pairs: The Role of Charge Transfer and Resonance Assistance.” Chem.Eur.J. 5(12): 3581-3594.
126 25/5 Paul Tuppurainen, K. and S. Lotjonen (1993). “On the Mutagenicity of MX Compounds.” Mutation Research 287: 235-241.
127 31/5 Usman Zhang, L., H. Gao, et al. (1998). “Molecular Orbital Parameters and comparative QSAR in the analysis of phenol toxicity to leukemia cells.” J.Chem.Soc., Perkin Trans. 2: 2553-2556.
128 8/6 NOJ Xie, Y., R. S. Grev, et al. (1998). “The Nature of the Gallium-gallium Triple Bond.” J.Am.Chem.Soc.120: 3773-3780.
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132 6/7 Usman Viswanadhan, V. N., G. A. Mueller, et al. “Comparsion of a Neural Net-Based QSAR Algorithm (PCANN) with Hologram- Multiple Linear Regression-Based QSAR Approaches : Application for 1,4-Dihydropyridine-Based Calcium Channel Antagonists.” J.Chem.Inf.Comput.Sci 41(3): 505-511.
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