Francesco Oteri's Top Recommendations

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	A smooth particle mesh Ewald method [My Copy] The Journal of Chemical Physics, Vol. 103, No. 19. (1995), pp. 8577-8593. by Ulrich Essmann, Lalith Perera, Max L. Berkowitz, Tom Darden, Hsing Lee, Lee G. Pedersen posted by 18 people jmparks rpetrenko Structural Biology Group TorVergata A_Coletta_Thesis r2s2 charris5 pavanghatty baker-group sobolevnrm choonpeng lillekatt and_ped10 easybakemuffin RamuAnandakrishnan ashaytan mikaellund 6rheology jteyra
	Simultaneous determination of protein structure and dynamics [My Copy] Nature, Vol. 433, No. 7022. (13 January 2005), pp. 128-132. by Kresten Lindorff-Larsen, Robert B. Best, Mark A. Depristo, Christopher M. Dobson, Michele Vendruscolo posted by 19 people Diego_Prada xdeupi Structural Biology Group TorVergata A_Coletta_Thesis karbak apaydin barry lillekatt baaden lna dgront allmensch daevans rsantana jlh64 structural_bioinformatics Bioinformatics biehl rph
	Standard Free Energy of Binding from a One-Dimensional Potential of Mean Force [My Copy] Journal of Chemical Theory and Computation, Vol. 0, No. 0. (0000) by Slimane Doudou, Neil A. Burton, Richard H. Henchman posted by 8 people McCammon jmccammon Structural Biology Group TorVergata A_Coletta_Thesis carlosjavierna ibuch baker-group sobolevnrm
	Molecular dynamics with coupling to an external bath [My Copy] The Journal of Chemical Physics, Vol. 81, No. 8. (1984), pp. 3684-3690. by H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. Dinola, J. R. Haak posted by 14 people georgwachter Structural Biology Group TorVergata A_Coletta_Thesis rdf r2s2 dsmueller Lombardo_7 gsub lillekatt allmensch jwagoner tji choonpeng jteyra
	UCSF Chimera--a visualization system for exploratory research and analysis. [My Copy] Journal of computational chemistry, Vol. 25, No. 13. (October 2004), pp. 1605-1612. by Eric F. Pettersen, Thomas D. Goddard, Conrad C. Huang, et al.Gregory S. Couch, Daniel M. Greenblatt, Elaine C. Meng, Thomas E. Ferrin posted by 12 people Jiang Research Group whitead nickolay robert Structural Biology Group TorVergata A_Coletta_Thesis happy_manatee sobolevnrm baker-group saunders sjanusz dna
	The MARTINI Force Field: Coarse Grained Model for Biomolecular Simulations [My Copy] The Journal of Physical Chemistry B, Vol. 111, No. 27. (1 July 2007), pp. 7812-7824. by Siewert J. Marrink, H. Jelger Risselada, Serge Yefimov, D. Peter Tieleman, Alex H. de Vries posted by 10 people anuragsethi sunrise Structural Biology Group TorVergata A_Coletta_Thesis Molecular dynamics in MSU Marine choonpeng softsimu dimka sunnytov
	Chapter 6 Implicit Solvent Simulations of Biomolecules in Cellular Environments [My Copy] Annual Reports in Computational Chemistry, Vol. 4 (2008), pp. 107-121. by M. Feig, S. Tanizaki, M. Sayadi posted by 5 people Structural Biology Group TorVergata A_Coletta_Thesis flbarroso baker-group sobolevnrm
	GARD: A Generally Applicable Replacement for RMSD [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 8. (24 August 2009), pp. 1889-1900. by J. Christian Baber, David C. Thompson, Jason B. Cross, Christine Humblet posted by 5 people Structural Biology Group TorVergata A_Coletta_Thesis nickolay zimbo1 reyez
	SHARPEN-Systematic Hierarchical Algorithms for Rotamers and Proteins on an Extended Network. [My Copy] Journal of computational chemistry (23 January 2009) by Ilya V V. Loksha, James R R. Maiolo, Cheng W W. Hong, Albert Ng, Christopher D D. Snow posted by 7 people apaydin baker-group sobolevnrm Structural Biology Group TorVergata A_Coletta_Thesis structural_bioinformatics barry
	Automatic parameterization of force field by systematic search and genetic algorithms [My Copy] Journal of Computational Chemistry, Vol. 22, No. 12. (2001), pp. 1219-1228. by Junmei Wang, Peter A. Kollman posted by 3 people Structural Biology Group TorVergata A_Coletta_Thesis RamuAnandakrishnan
	Chapter 7 Implicit Solvent Models in Molecular Dynamics Simulations: A Brief Overview [My Copy] Annual Reports in Computational Chemistry, Vol. 4 (2008), pp. 125-137. by A. Onufriev posted by 3 people Structural Biology Group TorVergata A_Coletta_Thesis flbarroso
	Some recent techniques for free energy calculations [My Copy] Journal of Computational Chemistry, Vol. 30, No. 11. (2009), pp. 1737-1747. by Eric Vanden-Eijnden posted by 3 people klexa Structural Biology Group TorVergata A_Coletta_Thesis
	THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method [My Copy] Journal of Computational Chemistry, Vol. 13, No. 8. (1992), pp. 1011-1021. by Shankar Kumar, John M. Rosenberg, Djamal Bouzida, Robert H. Swendsen, Peter A. Kollman posted by 13 people jrperillaj edws Diego_Prada stephenbond dfgreen Structural Biology Group TorVergata A_Coletta_Thesis sunnytov dgront sikorski jwagoner bransfop allmensch
	Hydrodynamic modeling of diffusion tensor properties of flexible molecules [My Copy] Journal of Computational Chemistry, Vol. 9999, No. 9999. (2008), NA. by Vincenzo Barone, Mirco Zerbetto, Antonino Polimeno posted by 4 people Structural Biology Group TorVergata A_Coletta_Thesis sobolevnrm baker-group
	Combining an Elastic Network With a Coarse-Grained Molecular Force Field: Structure, Dynamics, and Intermolecular Recognition [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 9. (8 September 2009), pp. 2531-2543. by Xavier Periole, Marco Cavalli, Siewert-Jan Marrink, Marco A. Ceruso posted by 6 people McCammon TonyIvetac pmung okapi Structural Biology Group TorVergata A_Coletta_Thesis
	How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules? [My Copy] Journal of Computational Chemistry, Vol. 21, No. 12. (2000), pp. 1049-1074. by Junmei Wang, Piotr Cieplak, Peter A. Kollman posted by 7 people fralium dsmueller pavanghatty Structural Biology Group TorVergata A_Coletta_Thesis allmensch rabio
	New Monte Carlo technique for studying phase transitions [My Copy] Physical Review Letters, Vol. 61, No. 23. (5 Dec 1988), pp. 2635-2638. by Alan M. Ferrenberg, Robert H. Swendsen posted by 5 people qwermish Structural Biology Group TorVergata A_Coletta_Thesis dgront Diego_Prada
	Assessing the Accuracy of Metadynamics [My Copy] J. Phys. Chem. B, Vol. 109, No. 14. (14 April 2005), pp. 6714-6721. by A. Laio, A. Rodriguez-Fortea, F. L. Gervasio, M. Ceccarelli, M. Parrinello posted by 4 people Structural Biology Group TorVergata A_Coletta_Thesis loison AndreaColetta
	From A to B in free energy space [My Copy] The Journal of Chemical Physics, Vol. 126, No. 5. (2007) by Davide Branduardi, Francesco L. Gervasio, Michele Parrinello posted by 6 people Structural Biology Group TorVergata A_Coletta_Thesis loison ruvido kdesmond Diego_Prada
	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 by 5 people Structural Biology Group TorVergata A_Coletta_Thesis yzlab paulschlesinger middledomain
	Metadynamics in Essential Coordinates: Free Energy Simulation of Conformational Changes [My Copy] J. Phys. Chem. B, Vol. 111, No. 12. (29 March 2007), pp. 3073-3076. by V. Spiwok, P. Lipovova, B. Kralova posted by 4 people Structural Biology Group TorVergata A_Coletta_Thesis choonpeng AndreaColetta
	Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram [My Copy] Physical Review E, Vol. 64, No. 5. (Oct 2001), 056101. by Fugao Wang, D. P. Landau posted by 7 people mc1975 Structural Biology Group TorVergata A_Coletta_Thesis pcarbo dsanders Akimasa softsimu
	The Structural Basis of Ribosome Activity in Peptide Bond Synthesis [My Copy] Science, Vol. 289, No. 5481. (11 August 2000), pp. 920-930. by Poul Nissen, Jeffrey Hansen, Nenad Ban, Peter B. Moore, Thomas A. Steitz posted by 7 people Structural Biology Group TorVergata A_Coletta_Thesis gzm55 reyez jarasch ThomasBecker bratwurst
	Efficient, Multiple-Range Random Walk Algorithm to Calculate the Density of States [My Copy] Physical Review Letters, Vol. 86, No. 10. (5 March 2001), 2050. by Fugao Wang, D. P. Landau posted by 5 people Structural Biology Group TorVergata A_Coletta_Thesis mc1975 Akimasa softsimu
	Equilibrium Free Energies from Nonequilibrium Metadynamics [My Copy] Physical Review Letters, Vol. 96, No. 9. (2006) by Giovanni Bussi, Alessandro Laio, Michele Parrinello posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 4. (14 April 2009), pp. 902-908. by John P. Perdew, Adrienn Ruzsinszky, Lucian A. Constantin, Jianwei Sun, Gábor I. Csonka posted by 4 people softsimu Fortran Structural Biology Group TorVergata A_Coletta_Thesis
	Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics [My Copy] Physical Review Letters, Vol. 90, No. 23. (June 2003), 238302. by M. Iannuzzi, A. Laio, M. Parrinello posted by 3 people Structural Biology Group TorVergata A_Coletta_Thesis and_ped10
	Apoptosis and cancer: the genesis of a research field. [My Copy] Nature reviews. Cancer, Vol. 9, No. 7. (July 2009), pp. 501-507. by T. G. Cotter posted by 4 people Structural Biology Group TorVergata A_Coletta_Thesis tonybradshaw reyez
	A multipole-based water potential with implicit polarization for biomolecular simulations [My Copy] Journal of Computational Chemistry, Vol. 9999, No. 9999. (2008), NA. by T. R. Walsh, T. Liang posted by 3 people Structural Biology Group TorVergata A_Coletta_Thesis middledomain
	Chapter 4 Modeling Protein–Protein and Protein–Nucleic Acid Interactions: Structure, Thermodynamics, and Kinetics [My Copy] Annual Reports in Computational Chemistry, Vol. 4 (2008), pp. 67-87. by H. Zhou, S. Qin, H. Tjong posted by 4 people Structural Biology Group TorVergata A_Coletta_Thesis baker-group sobolevnrm
	Dielectric relaxation in proteins: Microscopic and macroscopic models [My Copy] International Journal of Quantum Chemistry, Vol. 73, No. 1. (1999), pp. 45-57. by Thomas Simonson posted by 4 people baker-group sobolevnrm Structural Biology Group TorVergata A_Coletta_Thesis
	Empirical force-field assessment: The interplay between backbone torsions and noncovalent term scaling [My Copy] Journal of Computational Chemistry, Vol. 26, No. 7. (May 2005), pp. 682-690. by Eric J. Sorin, Vijay S. Pande posted by 4 people Structural Biology Group TorVergata A_Coletta_Thesis allmensch GermanErlenkamp
	The Complete Atomic Structure of the Large Ribosomal Subunit at 2.4 A Resolution [My Copy] Science, Vol. 289, No. 5481. (11 August 2000), pp. 905-920. by Nenad Ban, Poul Nissen, Jeffrey Hansen, Peter B. Moore, Thomas A. Steitz posted by 7 people Structural Biology Group TorVergata A_Coletta_Thesis cactus mirkocortese P2324548 eckart_bindewald ruvido
	Understanding the Dielectric Properties of Liquid Amides from a Polarizable Force Field [My Copy] J. Phys. Chem. B (27 February 2008) by E. Harder, V. M. Anisimov, T. Whitfield, A. D. Mackerell, B. Roux posted by 3 people Structural Biology Group TorVergata A_Coletta_Thesis middledomain
	A single mutation in the 729 residue modulates human DNA topoisomerase IB DNA binding and drug resistance [My Copy] Nucl. Acids Res., Vol. 36, No. 17. (1 October 2008), pp. 5635-5644. by Carmen Losasso, Erica Cretaio, Paola Fiorani, Ilda D'Annessa, Giovanni Chillemi, Piero Benedetti posted by 3 people Structural Biology Group TorVergata A_Coletta_Thesis moonycinzia
	Development of the force field parameters for phosphoimidazole and phosphohistidine. [My Copy] J Comput Chem, Vol. 25, No. 11. (August 2004), pp. 1313-1321. by Y. A. Kosinsky, P. E. Volynsky, P. Lagant, et al.G. Vergoten, E. Suzuki, A. S. Arseniev, R. G. Efremov posted by 3 people Structural Biology Group TorVergata A_Coletta_Thesis dimka
	Atomic charges derived from semiempirical methods [My Copy] Journal of Computational Chemistry, Vol. 11, No. 4. (1990), pp. 431-439. by Brent H. Besler, Kenneth M. Merz, Peter A. Kollman posted by 3 people Structural Biology Group TorVergata A_Coletta_Thesis dfgreen
	Application of RESP charges to calculate conformational energies, hydrogen bond energies, and free energies of solvation [My Copy] Journal of the American Chemical Society, Vol. 115, No. 21. (1 October 1993), pp. 9620-9631. by Wendy D. Cornell, Piotr Cieplak, Christopher I. Bayly, Peter A. Kollmann posted by 3 people Structural Biology Group TorVergata A_Coletta_Thesis dfgreen
	Multidimensional free-energy calculations using the weighted histogram analysis method [My Copy] Journal of Computational Chemistry, Vol. 16, No. 11. (1995), pp. 1339-1350. by Shankar Kumar, John M. Rosenberg, Djamal Bouzida, Robert H. Swendsen, Peter A. Kollman posted by 4 people ibuch Structural Biology Group TorVergata A_Coletta_Thesis dgront
	Fast and accurate predictions of binding free energies using MM-PBSA and MM-GBSA [My Copy] Journal of Computational Chemistry, Vol. 9999, No. 9999. (2009), NA. by Giulio Rastelli, Alberto Del Rio, Gianluca Degliesposti, Miriam Sgobba posted by 3 people Structural Biology Group TorVergata A_Coletta_Thesis sobolevnrm
	Evaluation of Density Functionals and Basis Sets for Carbohydrates [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 4. (14 April 2009), pp. 679-692. by Gábor I. Csonka, Alfred D. French, Glenn P. Johnson, Carlos A. Stortz posted by 4 people Fortran Structural Biology Group TorVergata A_Coletta_Thesis carlosjavierna
	Automatic Method for Identifying Reaction Coordinates in Complex Systems [My Copy] J. Phys. Chem. B, Vol. 109, No. 14. (14 April 2005), pp. 6769-6779. by A. Ma, A. R. Dinner posted by 5 people Jiang Research Group whitead Structural Biology Group TorVergata A_Coletta_Thesis Diego_Prada
	Optimized Monte Carlo data analysis [My Copy] Physical Review Letters, Vol. 63, No. 12. (1989), 1195. by Alan M. Ferrenberg, Robert H. Swendsen posted by 7 people Structural Biology Group TorVergata A_Coletta_Thesis dgront sikorski Akimasa chuan137 rulix
	Camptothecins: a SAR/QSAR study. [My Copy] Chemical reviews, Vol. 109, No. 1. (14 January 2009), pp. 213-235. by Rajeshwar P. Verma, Corwin Hansch posted by 3 people pablocarb Structural Biology Group TorVergata A_Coletta_Thesis
	Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method [My Copy] Physical Review Letters, Vol. 100, No. 2. (2008) by Alessandro Barducci, Giovanni Bussi, Michele Parrinello posted by 3 people Structural Biology Group TorVergata A_Coletta_Thesis loison
	QSAR analysis and molecular modeling of ABCG2-specific inhibitors. [My Copy] Advanced drug delivery reviews, Vol. 61, No. 1. (31 January 2009), pp. 34-46. by E. Nicolle, A. Boumendjel, S. Macalou, et al.E. Genoux, A. Ahmed-Belkacem, P-A A. Carrupt, A. Di Pietro posted by 3 people pablocarb Structural Biology Group TorVergata A_Coletta_Thesis
	Predicting the Effect of a Point Mutation on a Protein Fold: The Villin and Advillin Headpieces and Their Pro62Ala Mutants [My Copy] Journal of Molecular Biology, Vol. 375, No. 2. (11 January 2008), pp. 460-470. by Stefano Piana, Alessandro Laio, Fabrizio Marinelli, et al.Marleen Van Troys, David Bourry, Christophe Ampe, José C. Martins posted by 4 people paddydu Structural Biology Group TorVergata A_Coletta_Thesis paulschlesinger
	Quantum effects in liquid water from an ab initio-based polarizable force field [My Copy] The Journal of Chemical Physics, Vol. 127, No. 7. (2007) by Francesco Paesani, Satoru Iuchi, Gregory A. Voth posted by 3 people Structural Biology Group TorVergata A_Coletta_Thesis ruvido
	Single-Molecule Detection of Human Topoisomerase I Cleavage−Ligation Activity [My Copy] ACS Nano, Vol. 3, No. 1. (27 January 2009), pp. 223-233. by Magnus Stougaard, Jakob S. Lohmann, Angelo Mancino, et al.Süleyman Celik, Felicie F. Andersen, Jørn Koch, Birgitta R. Knudsen posted by 3 people moonycinzia Structural Biology Group TorVergata A_Coletta_Thesis
	The Pathway of Oligomeric DNA Melting Investigated by Molecular Dynamics Simulations☆ [My Copy] Biophysical Journal, Vol. 95, No. 12. (15 December 2008), pp. 5618-5626. by Ka-Yiu Wong, Montgomery B. Pettitt posted by 3 people Structural Biology Group TorVergata A_Coletta_Thesis Vincent_Rouilly
	Coarse-Grained MD Simulations and Protein−Protein Interactions: The Cohesin−Dockerin System [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 9. (8 September 2009), pp. 2465-2471. by Benjamin A. Hall, Mark S. P. Sansom posted by 4 people ibuch Structural Biology Group TorVergata A_Coletta_Thesis qshao
	Reciprocal Relations in Irreversible Processes. I. [My Copy] Physical Review, Vol. 37, No. 4. (15 February 1931), 405. by Lars Onsager posted by 4 people Structural Biology Group TorVergata A_Coletta_Thesis Oktoplus joseph_x_zhou
	Application of the RESP Methodology in the Parametrization of Organic Solvents [My Copy] The Journal of Physical Chemistry B, Vol. 102, No. 41. (1 October 1998), pp. 8070-8079. by Thomas Fox, Peter A. Kollman posted by 3 people mikaellund Structural Biology Group TorVergata A_Coletta_Thesis
	A Simplex Method for Function Minimization [My Copy] The Computer Journal, Vol. 7, No. 4. (1 January 1965), pp. 308-313. by J. A. Nelder, R. Mead posted by 14 people eyliu Structural Biology Group TorVergata A_Coletta_Thesis tomt21 eindermu Koch_Lab skoch3 michelcias pcoupe deitosrafael 0pika0 granujilla aogier abrentnall
	Self-consistent perturbation theory of diamagnetism -- I. A gauge-invariant LCAO method for N.M.R. chemical shifts [My Copy] Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, Vol. 27, No. 4. (1974), pp. 789-807. by Robert Ditchfield posted by 3 people Structural Biology Group TorVergata A_Coletta_Thesis ferspa740
	Basic concepts of artificial neural network (ANN) modeling and its application in pharmaceutical research [My Copy] Journal of Pharmaceutical and Biomedical Analysis, Vol. 22, No. 5. (June 2000), pp. 717-727. by S. Agatonovic-Kustrin posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Derivation of Force Fields for Molecular Mechanics and Dynamics from ab initio Energy Surfaces [My Copy] Proceedings of the National Academy of Sciences, Vol. 85, No. 15. (1 August 1988), pp. 5350-5354. by Jon R. Maple, Uri Dinur, Arnold T. Hagler posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Ab Initio Excitation Spectra and Collective Electronic Response in Atoms and Clusters [My Copy] Physical Review Letters, Vol. 82, No. 9. (1 March 1999), 1919. by Igor Vasiliev, Serdar Öğüt, James R. Chelikowsky posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold [My Copy] The Journal of Chemical Physics, Vol. 108, No. 11. (1998), pp. 4439-4449. by Mark E. Casida, Christine Jamorski, Kim C. Casida, Dennis R. Salahub posted by 4 people eraserxp henk_eshuis Structural Biology Group TorVergata A_Coletta_Thesis
	Excited-state potential energy curves from time-dependent density-functional theory: A cross section of formaldehyde's <SUP><FONT SIZE='-1'>1</FONT></SUP><I>A</I><SUB><FONT SIZE='-1'>1</FONT></SUB> manifold [My Copy] International Journal of Quantum Chemistry, Vol. 70, No. 4-5. (1998), pp. 933-941. by Mark E. Casida, Kim C. Casida, Dennis R. Salahub posted by 3 people eraserxp Structural Biology Group TorVergata A_Coletta_Thesis
	Dynamic polarizabilities and excitation spectra from a molecular implementation of time-dependent density-functional response theory: N[sub 2] as a case study [My Copy] The Journal of Chemical Physics, Vol. 104, No. 13. (1996), pp. 5134-5147. by Christine Jamorski, Mark E. Casida, Dennis R. Salahub posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Fully Numerical All-Electron Solutions of the Optimized Effective Potential Equation for Diatomic Molecules [My Copy] Journal of Chemical Theory and Computation, Vol. 0, No. 0. (0000) by Adi Makmal, Stephan Kümmel, Leeor Kronik posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Intermolecular Interactions as Actors in Energy-Transfer Processes in Lanthanide Complexes with 2,2′-Bipyridine [My Copy] The Journal of Physical Chemistry B, Vol. 0, No. 0. (0000) by Lada N. Puntus, Konstantin A. Lyssenko, Irina S. Pekareva, Jean-Claude G. Bünzli posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Sonic hedgehog signaling proteins and ATP-binding cassette G2 are aberrantly expressed in diffuse large B-Cell lymphoma [My Copy] Modern Pathology, Vol. 22, No. 10. (10 July 2009), pp. 1312-1320. by Ji E. Kim, Rajesh R. Singh, Jeong H. Cho-Vega, et al.Elias Drakos, Yogesh Davuluri, Faisal A. Khokhar, Luis Fayad, L. Jeffrey Medeiros, Francisco Vega posted by 3 people Nakamichi Structural Biology Group TorVergata A_Coletta_Thesis
	Quinoline alkaloids as intercalative topoisomerase inhibitors [My Copy] Journal of Molecular Modeling, Vol. 15, No. 12. (1 December 2009), pp. 1417-1426. by Kendall Byler, Chen Wang, William Setzer posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Vaccinia DNA Topoisomerase I: Evidence Supporting a Free Rotation Mechanism for DNA Supercoil Relaxation† [My Copy] Biochemistry, Vol. 36, No. 17. (1 April 1997), pp. 5212-5222. by James T. Stivers, Thomas K. Harris, Albert S. Mildvan posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Cytostatic and antiestrogenic effects of 2-(indol-3-ylmethyl)-3,3′-diindolylmethane, a major in vivo product of dietary indole-3-carbinol [My Copy] Biochemical Pharmacology, Vol. 58, No. 5. (1 September 1999), pp. 825-834. by Y. Chang posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	3,3′-Diindolylmethane reduces levels of HIF-1α and HIF-1 activity in hypoxic cultured human cancer cells [My Copy] Biochemical Pharmacology, Vol. 75, No. 9. (01 May 2008), pp. 1858-1867. by J. Riby, G. Firestone, L. Bjeldanes posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Ligand-independent activation of estrogen receptor function by 3,3′-diindolylmethane in human breast cancer cells [My Copy] Biochemical Pharmacology, Vol. 60, No. 2. (15 July 2000), pp. 167-177. by J. Riby posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	The Major Cyclic Trimeric Product of Indole-3-carbinol Is a Strong Agonist of the Estrogen Receptor Signaling Pathway† [My Copy] Biochemistry, Vol. 39, No. 5. (1 February 2000), pp. 910-918. by Jacques E. Riby, Chunling Feng, Yu-Chen Chang, Charlene M. Schaldach, Gary L. Firestone, Leonard F. Bjeldanes posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	From the Cover: Mutations in topoisomerase I as a self-resistance mechanism coevolved with the production of the anticancer alkaloid camptothecin in plants [My Copy] Proceedings of the National Academy of Sciences, Vol. 105, No. 18. (6 May 2008), pp. 6782-6786. by Supaart Sirikantaramas, Mami Yamazaki, Kazuki Saito posted by 3 people Structural Biology Group TorVergata A_Coletta_Thesis stevanspringer
	Artificial neural networks for computer-based molecular design [My Copy] Progress in Biophysics and Molecular Biology, Vol. 70, No. 3. (November 1998), pp. 175-222. by G. Schneider posted by 3 people Structural Biology Group TorVergata A_Coletta_Thesis LamBras
	Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science [My Copy] Reports on Progress in Physics, Vol. 71, No. 12. (2008), 126601. by Alessandro Laio, Francesco L. Gervasio posted by 3 people Structural Biology Group TorVergata A_Coletta_Thesis jorky
	The structural basis of camptothecin interactions with human serum albumin: impact on drug stability. [My Copy] Journal of medicinal chemistry, Vol. 37, No. 1. (7 January 1994), pp. 40-46. by T. G. Burke, Z. Mi posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Protein-Linked DNA Strand Breaks Induced by NSC 314622, a Novel Noncamptothecin Topoisomerase I Poison [My Copy] Mol Pharmacol, Vol. 54, No. 1. (1 July 1998), pp. 50-58. by Glenda Kohlhagen, Kenneth D. Paull, Mark Cushman, Pamela Nagafuji, Yves Pommier posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Stereoselective oxidation by thionyl chloride leading to the indeno[1,2-c]isoquinoline system [My Copy] The Journal of Organic Chemistry, Vol. 43, No. 19. (1 September 1978), pp. 3781-3783. by Mark Cushman, Leung Cheng posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Binding of Topotecan to a Nicked DNA Oligomer in Solution [My Copy] Chemistry - A European Journal, Vol. 14, No. 9. (2008), pp. 2788-2794. by W. Bocian, R. Kaw&eogon;cki, E. Bednarek, et al.J. Sitkowski, M. P. Williamson, P. E. Hansen, L. Kozerski posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Distributed multipole analysis -- Methods and applications [My Copy] Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, Vol. 56, No. 5. (1985), pp. 1047-1064. by A. J. Stone, M. Alderton posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Conservation of Structure and Mechanism between Eukaryotic Topoisomerase I and Site-Specific Recombinases [My Copy] Cell, Vol. 92, No. 6. (March 1998), pp. 841-850. by C. Cheng posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Structure of the Human Multidrug Resistance Protein 1 Nucleotide Binding Domain 1 bound to Mg2+/ATP Reveals a Non-productive Catalytic Site [My Copy] Journal of Molecular Biology, Vol. 359, No. 4. (16 June 2006), pp. 940-949. by Odile Ramaen, Nicolas Leulliot, Christina Sizun, et al.Nathalie Ulryck, Olivier Pamlard, Jean-Yves Lallemand, Herman Tilbeurgh, Eric Jacquet posted by 3 people Structural Biology Group TorVergata A_Coletta_Thesis happy_manatee
	Tracing the Entropy along a Reactive Pathway: The Energy As a Generalized Reaction Coordinate [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 9. (8 September 2009), pp. 2193-2196. by Carine Michel, Alessandro Laio, Anne Milet posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Docking Studies on DNA-Ligand Interactions: Building and Application of a Protocol To Identify the Binding Mode [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 8. (24 August 2009), pp. 1925-1935. by Clarisse G. Ricci, Paulo A. Netz posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	20-O-Acylcamptothecin Derivatives: Evidence for Lactone Stabilization [My Copy] The Journal of Organic Chemistry, Vol. 65, No. 15. (1 July 2000), pp. 4601-4606. by Hong Zhao, Chyi Lee, Prakash Sai, et al.Yun H. Choe, Michelle Boro, Annapurna Pendri, Shuiyun Guan, Richard B. Greenwald posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	TD-DFT investigation on the electronic spectra of novel N-methylmaleimides linked with indolizine ring system [My Copy] Journal of Molecular Structure: THEOCHEM, Vol. 855, No. 1-3. (30 April 2008), pp. 92-101. by Y. Shigemitsu, K. Komiya, N. Mizuyama, Y. Tominaga posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	New structure model for the ATP-binding cassette multidrug transporter LmrA [My Copy] Biochemical Pharmacology, Vol. 74, No. 5. (01 September 2007), pp. 672-678. by L. Federici, B. Woebking, S. Velamakanni, R. Shilling, B. Luisi, H. Vanveen posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Development and Validation of an Integrated Computational Approach for the Modeling of cw-ESR Spectra of Free Radicals in Solution: p-(Methylthio)phenyl Nitronylnitroxide in Toluene as a Case Study [My Copy] Journal of the American Chemical Society, Vol. 128, No. 49. (1 December 2006), pp. 15865-15873. by Vincenzo Barone, Marina Brustolon, Paola Cimino, Antonino Polimeno, Mirco Zerbetto, Alfonso Zoleo posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Integrated Approach for Modeling the Emission Fluorescence of 4-(N,N-Dimethylamino)benzonitrile in Polar Environments [My Copy] The Journal of Physical Chemistry B, Vol. 112, No. 27. (1 July 2008), pp. 8106-8113. by Silvia Carlotto, Antonino Polimeno, Camilla Ferrante, Caterina Benzi, Vincenzo Barone posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Basis set selection for molecular calculations [My Copy] Chemical Reviews, Vol. 86, No. 4. (1 August 1986), pp. 681-696. by Ernest R. Davidson, David Feller posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	The role of ATP-binding cassette (ABC) proteins in protozoan parasites [My Copy] Molecular and Biochemical Parasitology, Vol. 167, No. 2. (21 October 2009), pp. 81-94. by Virginie Sauvage, Dominique Aubert, Sandie Escotte-Binet, Isabelle Villena posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Hybrid Density Functional Methods Empirically Optimized for the Computation of 13C and 1H Chemical Shifts in Chloroform Solution [My Copy] Journal of Chemical Theory and Computation, Vol. 2, No. 4. (1 July 2006), pp. 1085-1092. by Keith W. Wiitala, Thomas R. Hoye, Christopher J. Cramer posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations [My Copy] The Journal of Chemical Physics, Vol. 107, No. 4. (1997), pp. 1173-1184. by Jonathan A. Bohmann, Frank Weinhold, Thomas C. Farrar posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	GIAO-CHF study of magnetic shielding tensors of carbon and nitrogen nuclei in cyano groups [My Copy] Journal of Molecular Structure: THEOCHEM, Vol. 497, No. 1-3. (1 February 2000), pp. 189-195. by K. Jackowski posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	[sup 15]N nuclear magnetic shielding scale from gas phase studies [My Copy] The Journal of Chemical Physics, Vol. 74, No. 1. (1981), pp. 81-88. by Cynthia J. Jameson, A. Keith Jameson, D. Oppusunggu, S. Wille, Patricia M. Burrell, Joan Mason posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Gas-phase 13C chemical shifts in the zero-pressure limit: refinements to the absolute shielding scale for 13C [My Copy] Chemical Physics Letters, Vol. 134, No. 5. (13 March 1987), pp. 461-466. by A. Jameson, C. Jameson posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Dissociation of minor groove binders from DNA: insights from metadynamics simulations. [My Copy] Nucleic acids research, Vol. 36, No. 18. (October 2008), pp. 5910-5921. by A. V. Vargiu, P. Ruggerone, A. Magistrato, P. Carloni posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Perturbation Theory for the Fock-Dirac Density Matrix [My Copy] Physical Review Online Archive (Prola), Vol. 126, No. 3. (May 1962), pp. 1028-1034. by R. McWeeny posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	How cells die: apoptosis pathways. [My Copy] The Journal of allergy and clinical immunology, Vol. 108, No. 4 Suppl. (October 2001) by K. C. Zimmermann, D. R. Green posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Caspase-8 in cancer biology and therapy. [My Copy] Cancer letters, Vol. 281, No. 2. (28 August 2009), pp. 128-133. by S. Fulda posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	Cell death pathways - potential therapeutic targets. [My Copy] Xenobiotica; the fate of foreign compounds in biological systems, Vol. 39, No. 8. (August 2009), pp. 616-624. by M. Macfarlane posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis
	UV−Vis Spectra of the Anticancer Campothecin Family Drugs in Aqueous Solution: Specific Spectroscopic Signatures Unraveled by a Combined Computational and Experimental Study [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 16. (23 April 2009), pp. 5369-5375. by Nico Sanna, Giovanni Chillemi, Lorenzo Gontrani, et al.Andrea Grandi, Giordano Mancini, Silvia Castelli, Giuseppe Zagotto, Costantino Zazza, Vincenzo Barone, Alessandro Desideri posted by 2 people Structural Biology Group TorVergata A_Coletta_Thesis