Browsing by Subject "molecular dynamics"

Now showing items 1-20 of 41

    • Article  

      Addition of Electron-Rich Aromatics to Azafullerenium Carbocation. A Stepwise Electrophilic Substitution Mechanism 

      Vougioukalakis, G. C.; Chronakis, Nikos; Orfanopoulos, Michael (2003)
      (Matrix presented) The reaction between the C59N+ carbocation and the electron-rich aromatic compounds toluene and anisole has been mechanistically studied. The measured intermolecular kinetic isotope effects are consistent ...
    • Article  

      Binding free energies and free energy components from molecular dynamics and Poisson-Boltzmann calculations. Application to amino acid recognition by aspartyl-tRNA synthetase 

      Archontis, Georgios Z.; Simonson, T.; Karplus, M. (2001)
      Specific amino acid binding by aminoacyl-tRNA synthetases (aaRS) is necessary for correct translation of the genetic code. Engineering a modified specificity into aminoacyl-tRNA synthetases has been proposed as a means to ...
    • Article  

      Classical and nonclassical isomers of tropylium, silatropylium, and germatropylium cations. Descending the periodic table increases the preference for nonclassical structures 

      Nicolaïdes, Andrew N.; Radom, L. (1997)
      Ab initio calculations at the G2(MP2,SVP) level predict that there is a striking transition from a preference for classical isomers on the C7H7+ surface to a preference for nonclassical isomers on the C6H7Ge+ surface. The ...
    • Article  

      Combination of CDF and D0 results on the W boson mass and width 

      Steinbrück, G.; Abazov, V. M.; Abbott, B.; Abdesselam, A.; Abolins, M.; Abramov, V.; Acharya, B. S.; Acosta, D.; Adams, D. L.; Adams, M. R.; Affolder, T.; Ahmed, S. N.; Akimoto, H.; Akopian, A.; Albrow, M. G.; Alexeev, G. D.; Alton, A.; Alves, G. A.; Amaral, P.; Ambrose, D.; Amendolia, S. R.; Amidei, D.; Anikeev, K.; Antos, J.; Apollinari, G.; Arnoud, Y.; Arisawa, T.; Artikov, A.; Asakawa, T.; Avila, C.; Ashmanskas, W.; Atac, M.; Azfar, F.; Azzi-Bacchetta, P.; Babintsev, V. V.; Babukhadia, L.; Bacchetta, N.; Bachacou, H.; Bacon, T. C.; Baden, A.; Badgett, W.; Baffioni, S.; Bailey, M. W.; Bailey, S.; Baldin, B.; Balm, P. W.; Banerjee, S.; de Barbaro, P.; Barbaro-Galtieri, A.; Barberis, Emanuela; Baringer, P.; Barnes, V. E.; Barnett, B. A.; Baroiant, S.; Barone, M.; Barreto, J.; Bartlett, J. F.; Bassler, U.; Bauer, D.; Bauer, G.; Bean, A.; Beaudette, F.; Bedeschi, F.; Behari, S.; Begel, M.; Belforte, S.; Bell, W. H.; Bellettini, G.; Bellinger, J.; Belyaev, A.; Benjamin, D.; Bensinger, J.; Beretvas, Andrew; Berge, J. P.; Beri, S. B.; Bernardi, G.; Bertram, I.; Berryhill, J.; Besson, A.; Beuselinck, R.; Bevensee, B.; Bezzubov, V. A.; Bhat, P. C.; Bhatnagar, V.; Bhattacharjee, M.; Bhatti, A.; Binkley, M.; Bisello, D.; Bishai, M.; Blair, R. E.; Blazey, G.; Blekman, Freya; Blessing, S.; Blocker, C.; Bloom, K.; Blumenfeld, B.; Blusk, S. R.; Bocci, A.; Bodek, A.; Boehnlein, A.; Bojko, N. I.; Bokhari, W.; Bolla, G.; Bolshov, A.; Bolton, T. A.; Bonushkin, Yu Ye; Borcherding, F.; Bortoletto, D.; Bos, K.; Bose, T.; Boudreau, J.; Brandl, A.; Brandt, A.; van den Brink, S.; Briskin, G.; Brock, R.; Bromberg, C.; Brooijmans, G.; Bross, A.; Brozovic, M.; Bruner, N.; Brubaker, E.; Buchholz, D.; Buckley-Geer, E.; Budagov, J.; Budd, H. S.; Buehler, M.; Buescher, V.; Burkett, K.; Burtovoi, V. S.; Busetto, G.; Butler, J. M.; Byon-Wagner, A.; Byrum, K. L.; Cabrera, S.; Calafiura, P.; Campbell, M.; Canelli, Florencia M.; Carithers, W.; Carlson, J.; Carlsmith, D.; Carvalho, W.; Cassada, J.; Casey, D.; Castilla-Valdez, H.; Castro, A.; Cauz, D.; Cerri, A.; Cerrito, L.; Chakraborty, D.; Chan, A. W.; Chan, K. M.; Chang, P. S.; Chang, P. T.; Chapman, J.; Chen, C.; Chen, Y. C.; Cheng, M. -T; Chekulaev, S. V.; Chertok, M.; Chiarelli, G.; Chirikov-Zorin, I.; Chlachidze, G.; Chlebana, F.; Cho, D. K.; Choi, S.; Chopra, S.; Christofek, L.; Chu, M. L.; Chung, J. Y.; Chung, W. H.; Chung, Y. S.; Ciobanu, C. I.; Claes, D.; Clark, A. G.; Clark, A. R.; Coca, M.; Connolly, A.; Connolly, B.; Convery, M.; Conway, J.; Cooper, J. M.; Cooper, W. E.; Coppage, D.; Cordelli, M.; Cranshaw, J.; Cronin-Hennessy, D.; Cropp, R.; Culbertson, R.; Cummings, M. A. C.; Cutts, D.; Dagenhart, D.; da Motta, H.; D'Auria, S.; Davis, G. A.; De, K.; de Cecco, S.; DeJongh, F.; de Jong, S. J.; Dell'Agnello, Simone; Dell'Orso, M.; Demarteau, M.; Demers, S.; Demina, R.; Demine, P.; Demortier, L.; Deninno, M.; Denisov, D.; Denisov, S. P.; de Pedis, D.; Derwent, P. F.; Desai, S.; Devlin, T.; Diehl, H. T.; Diesburg, M.; Dionisi, Carlo; Dittmann, J. R.; Dominguez, A.; Donati, S.; Done, J.; D'Onofrio, M.; Dorigo, T.; Doulas, Steven; Dudko, L. V.; Duflot, L.; Dugad, S. R.; Duperrin, A.; Dyshkant, A.; Eddy, N.; Edmunds, D.; Einsweiler, K.; Ellison, J.; Elias, John E.; Eltzroth, J. T.; Elvira, V. D.; Engelmann, R.; Engels Jr., E.; Eno, S.; Erbacher, R.; Erdmann, W.; Ermolov, P.; Eroshin, O. V.; Errede, D.; Errede, S.; Estrada, J.; Eusebi, R.; Evans, H.; Evdokimov, V. N.; Fan, Q.; Farrington, S.; Feild, R. G.; Ferbel, T.; Fernandez, J. P.; Ferretti, C.; Field, R. D.; Filthaut, F.; Fiori, I.; Fisk, H. E.; Flaugher, B.; Flores-Castillo, L. R.; Fortner, M.; Foster, G. W.; Fox, H.; Franklin, M.; Freeman, J.; Friedman, J.; Frisch, H.; Fu, S.; Fuess, S.; Fukui, Y.; Furic, I.; Galeotti, S.; Gallas, E.; Gallinaro, M.; Galyaev, A. N.; Gao, M.; Gao, T.; Garcia-Sciveres, M.; Garfinkel, A. F.; Gatti, P.; Gavrilov, V.; Gay, C.; Geer, S.; Genser, K.; Gerber, C. E.; Gerdes, D. W.; Gershtein, Y.; Gerstein, E.; Giagu, S.; Giannetti, P.; Ginther, G.; Giolo, K.; Giordani, M.; Giromini, P.; Glagolev, V.; Glenzinski, D.; Gold, M.; Goldschmidt, N.; Goldstein, J.; Gómez, B.; Gomez, G.; Goncharov, M.; Goncharov, P. I.; Gordon, A.; Gorelov, I.; Goshaw, A. T.; Gotra, Y.; Goulianos, Konstantin; Gounder, K.; Goussiou, A.; Grannis, P. D.; Green, C.; Greenlee, H.; Greenwood, Z. D.; Gresele, A.; Grinstein, S.; Groer, L.; Grosso-Pilcher, C.; Grünendahl, S.; Grunewald, M. W.; Guenther, M.; Guillian, G.; Guimaraes da Costa, J.; Guo, R. S.; Gurzhiev, S. N.; Gutierrez, G.; Gutierrez, P.; Haas, R. M.; Haber, C.; Hadley, N. J.; Hafen, E.; Haggerty, H.; Hagopian, Sharon L.; Hagopian, Vasken; Hahn, S. R.; Halkiadakis, Eva; Hall, C.; Hall, R. E.; Han, C.; Handa, T.; Handler, R.; Hansen, S.; Hao, W.; Happacher, F.; Hara, K.; Hardman, A. D.; Harris, R. M.; Hartmann, F.; Hatakeyama, K.; Hauptman, J. M.; Hauser, J.; Hebert, C.; Hedin, D.; Heinrich, J.; Heinmiller, J. M.; Heinson, A. P.; Heintz, U.; Heiss, A.; Hennecke, M.; Herndon, M.; Hildreth, M. D.; Hill, C.; Hirosky, R.; Hobbs, J. D.; Hocker, A.; Hoeneisen, B.; Hoffman, K. D.; Holck, C.; Hollebeek, R.; Holloway, L.; Hou, S.; Huang, J.; Huang, Y.; Huffman, B. T.; Hughes, R.; Huston, J.; Huth, J.; Iashvili, I.; Illingworth, R.; Ikeda, H.; Issever, C.; Incandela, J.; Introzzi, G.; Iori, M.; Ito, A. S.; Ivanov, A.; Iwai, J.; Iwata, Y.; Iyutin, B.; Jaffré, M.; Jain, S.; Jain, V.; James, E.; Jensen, H.; Jesik, R.; Johns, K.; Johnson, M.; Jonckheere, A.; Jones, M.; Joshi, U.; Jöstlein, H.; Juste, A.; Kahl, W.; Kahn, S.; Kajfasz, Eric; Kalinin, A. M.; Kambara, H.; Karmanov, D.; Karmgard, D.; Kamon, T.; Kaneko, T.; Kang, J.; Karagoz Unel, M.; Karr, K.; Kartal, S.; Kasha, H.; Kato, Y.; Keaffaber, T. A.; Kelley, K.; Kelly, M.; Kehoe, R.; Kennedy, R. D.; Kephart, R.; Kesisoglou, S.; Khanov, A.; Khazins, D.; Kharchilava, A.; Kikuchi, T.; Kilminster, B.; Kim, B. J.; Kim, D. H.; Kim, H. S.; Kim, M. J.; Kim, S. B.; Kim, S. H.; Kim, T. H.; Kim, Y. K.; Kirby, M.; Kirk, M.; Kirsch, L.; Klima, B.; Klimenko, S.; Koehn, P.; Kohli, J. M.; Kondo, K.; Kongeter, A.; Konigsberg, J.; Kordas, Kostas; Korn, A.; Korytov, A.; Kostritskiy, A. V.; Kotcher, J.; Kothari, B.; Kotwal, A. V.; Kovács, Eve V.; Kozelov, A. V.; Kozlovsky, E. A.; Krane, J.; Krishnaswamy, M. R.; Krivkova, P.; Kroll, J.; Kruse, M.; Krutelyov, V.; Krzywdzinski, S.; Kubantsev, M.; Kuhlmann, S. E.; Kuleshov, S.; Kulik, Y.; Kunori, S.; Kupco, A.; Kurino, K.; Kuwabara, T.; Kuznetsov, V. E.; Kuznetsova, N.; Laasanen, A. T.; Lai, N.; Lami, S.; Lammel, S.; Lamoureux, J. I.; Lancaster, J.; Lancaster, M.; Lannon, K.; Lander, R.; Landsberg, G.; Lath, A.; Latino, G.; LeCompte, T.; Lee, A. M.; Le, Y.; Lee, J.; Lee, K.; Lee, S. W.; Lee, W. M.; Leflat, A.; Lehner, F.; Leonardo, N.; Leone, S.; Leonidopoulos, C.; Lewis, J. D.; Li, J.; Li, K.; Li, Q. Z.; Lima, J. G. R.; Lin, C. S.; Lincoln, D.; Lindgren, M.; Linn, S. L.; Linnemann, J.; Lipton, R.; Liss, T. M.; Liu, J. B.; Liu, T.; Liu, Y. C.; Litvintsev, D. O.; Lockyer, N. S.; Loginov, A.; Loken, J.; Loreti, M.; Lucchesi, D.; Lueking, L.; Lukens, P.; Lundstedt, C.; Luo, C.; Lusin, S.; Lyons, L.; Lys, J.; Maciel, A. K. A.; Madaras, R. J.; Madrak, R.; Maeshima, K.; Maksimovic, P.; Malferrari, L.; Malyshev, V. L.; Manankov, V.; Mangano, M.; Manca, G.; Mao, H. S.; Mariotti, M.; Marshall, T.; Martignon, G.; Martin, A.; Martin, M.; Martin, M. I.; Martin, V.; Martinez, M.; Matthews, J. A. J.; Mattingly, S. E. K.; Mayer, J.; Mayorov, A. A.; Mazzanti, P.; McCarthy, R.; McFarland, K. S.; McIntyre, P.; McKigney, E.; McMahon, T.; Melanson, H. L.; Melnitchouk, A.; Menguzzato, M.; Menzione, A.; Merkel, P.; Merkin, M.; Merritt, K. W.; Mesropian, C.; Meyer, A.; Miao, C.; Miao, T.; Miettinen, H.; Mihalcea, D.; Miller, R.; Miller, J. S.; Minato, H.; Miscetti, S.; Mishina, M.; Mitselmakher, G.; Moggi, N.; Mokhov, N.; Mondal, N. K.; Montgomery, H. E.; Moore, E.; Moore, R.; Moore, R. W.; Morita, Y.; Moulik, T.; Mukherjee, A.; Mulhearn, M.; Muller, T.; Munar, A.; Murat, P.; Murgia, S.; Musy, M.; Mutaf, Y. D.; Nachtman, J.; Nahn, S.; Nakada, H.; Nakaya, T.; Nakano, I.; Napora, R.; Nagy, E.; Narain, M.; Narasimham, V. S.; Naumann, N. A.; Neal, H. A.; Negret, J. P.; Nelson, C.; Nelson, S.; Nelson, T.; Neu, C.; Neubauer, M. S.; Neuberger, D.; Newman-Holmes, C.; Ngan, C. -Y P.; Nicolaidi, P.; Niell, F.; Nigmanov, T.; Niu, H.; Nodulman, L.; Nomerotski, A.; Nunnemann, T.; Neil, D. O.; Oguri, V.; Oh, S. H.; Oh, Y. D.; Ohmoto, T.; Ohsugi, T.; Oishi, R.; Okusawa, T.; Olsen, J.; Orejudos, W.; Oshima, N.; Padley, P.; Pagliarone, C.; Palmonari, F.; Paoletti, R.; Papadimitriou, Vaia; Pappas, S. P.; Parashar, N.; Partos, D.; Partridge, R.; Parua, N.; Patrick, J.; Patwa, A.; Pauletta, G.; Paulini, M.; Pauly, T.; Paus, C.; Pellett, D.; Penzo, A.; Pescara, L.; Peters, O.; Pétroff, P.; Phillips, T. J.; Piacentino, G.; Piedra, J.; Piegaia, R.; Pitts, K. T.; Plunkett, R.; Pompoš, A.; Pondrom, L.; Pope, B. G.; Pope, G.; Popovic, M.; Poukhov, O.; Pratt, T.; Prokoshin, F.; Prosper, H. B.; Protopopescu, S.; Proudfoot, J.; Przybycien, M. B.; Ptohos, Fotios; Pukhov, O.; Punzi, G.; Qian, J.; Rademacker, J.; Rajagopalan, S.; Ragan, K.; Rakitine, A.; Rapidis, P. A.; Ratnikov, F.; Ray, H.; Reay, N. W.; Reher, D.; Reichold, A.; Renton, P.; Rescigno, M.; Reucroft, S.; Ridel, M.; Ribon, A.; Riegler, W.; Rijssenbeek, M.; Rimondi, F.; Ristori, L.; Riveline, M.; Rizatdinova, F.; Robertson, W. J.; Robinson, A.; Rockwell, T.; Rodrigo, T.; Rolli, S.; Rosenson, L.; Roser, R.; Rossin, R.; Rott, C.; Roy, A.; Royon, C.; Rubinov, P.; Ruchti, R.; Ruiz, A.; Ryan, D.; Sabirov, B. M.; Safonov, A.; Sajot, G.; Denis, R. S.; Sakumoto, W. K.; Saltzberg, D.; Sanchez, C.; Sansoni, A.; Santi, L.; Santoro, A.; Sarkar, S.; Sato, H.; Savard, P.; Savoy-Navarro, A.; Sawyer, L.; Schamberger, R. D.; Schellman, H.; Schlabach, P.; Schmidt, E. E.; Schmidt, M. P.; Schmitt, M.; Schwartzman, A.; Scodellaro, L.; Scott, A.; Scribano, A.; Sedov, A.; Segler, S.; Seidel, S.; Seiya, Y.; Semenov, A.; Semeria, F.; Shabalina, E.; Shah, T.; Shapiro, M. D.; Shepard, P. F.; Shibayama, T.; Shimojima, M.; Shivpuri, R. K.; Shochet, M.; Shpakov, D.; Shupe, M.; Sidwell, R. A.; Sidoti, A.; Siegrist, J.; Signorelli, G.; Sill, A.; Simak, V.; Sinervo, P.; Singh, P.; Sirotenko, V.; Slattery, P.; Slaughter, A. J.; Sliwa, K.; Smith, C.; Smith, R. P.; Snider, F. D.; Snihur, R.; Snow, G. R.; Snow, J.; Snyder, S.; Solodsky, A.; Solomon, J.; Song, Y.; Sorín, V.; Sosebee, M.; Sotnikova, N.; Soustruznik, K.; Souza, M.; Spalding, J.; Speer, T.; Spezziga, M.; Sphicas, Paris A.; Spinella, F.; Spiropulu, Maria; Spiegel, L.; Stanton, N. R.; Stefanini, A.; Stoker, D.; Stolin, V.; Stone, A.; Stoyanova, D. A.; Strang, M. A.; Strauss, M.; Strologas, John; Strovink, M.; Strumia, F.; Stuart, D.; Stutte, L.; Sukhanov, A.; Sumorok, K.; Suzuki, T.; Sznajder, A.; Takano, T.; Takashima, R.; Takikawa, K.; Talby, M.; Tamburello, P.; Tanaka, M.; Tannenbaum, B.; Taylor, W.; Tecchio, M.; Tesarek, R. J.; Teng, P. K.; Tentindo-Repond, S.; Terashi, K.; Tether, S.; Theriot, D.; Thom, J.; Thompson, A. S.; Thomson, E.; Thurman-Keup, R.; Tipton, P.; Tkaczyk, S.; Toback, D.; Tollefson, K.; Tollestrup, A.; Tonelli, D.; Tönnesmann, M.; Toyoda, H.; Trippe, T. G.; Trischuk, W.; de Trocóniz, J. F.; Tseng, J.; Tsybychev, D.; Turcot, A. S.; Turini, N.; Tuts, P. M.; Ukegawa, F.; Unverhau, T.; Vaiciulis, T.; Valls, J.; van Kooten, R.; Vaniev, V.; Varelas, Nikos; Varganov, A.; Vataga, E.; Vejcik, S.; Velev, G.; Veramendi, G.; Vidal, R.; Vila, I.; Vilar, R.; Villeneuve-Seguier, F.; Volkov, A. A.; Volobouev, I.; von der Mey, M.; Vorobiev, A. P.; Vucinic, D.; Wagner, R. G.; Wagner, R. L.; Wagner, W.; Wahl, H. D.; Wahl, J.; Wallace, N. B.; Walsh, A. M.; Wan, Z.; Wang, C.; Wang, C. H.; Wang, M. J.; Wang, S. M.; Wang, Z. -M; Warchol, J.; Ward, B.; Waschke, S.; Watanabe, T.; Waters, D.; Watts, G.; Watts, T.; Wayne, M.; Webb, R.; Weber, M.; Weerts, H.; Wenzel, H.; Wester III, W. C.; White, A.; Whitehouse, B.; Whiteson, D.; Wicklund, A. B.; Wicklund, E.; Wijngaarden, D. A.; Williams, H. H.; Wilson, P.; Willis, S.; Winer, B. L.; Wimpenny, S. J.; Winn, D.; Wolbers, S.; Wolinski, D.; Wolinski, J.; Wolinski, S.; Wolter, M.; Womersley, J.; Wood, D. R.; Worm, S.; Wu, X.; Würthwein, F.; Wyss, J.; Xu, Q.; Yamada, R.; Yang, U. K.; Yagil, A.; Yao, W.; Yasuda, T.; Yatsunenko, Y. A.; Yeh, G. P.; Yeh, P.; Yi, K.; Yip, K.; Yoh, J.; Yosef, C.; Yoshida, T.; Yu, I.; Yu, J.; Yu, S.; Yu, Z.; Yun, J. C.; Zanabria, M.; Zanello, L.; Zanetti, A.; Zetti, F.; Zhang, X.; Zhou, B.; Zhou, Z.; Zielinski, M.; Zieminska, D.; Zieminski, A.; Zucchelli, S.; Zutshi, V.; Zverev, E. G.; Zylberstejn, A.; Crépé-Renaudin, S. (2004)
      The results based on 1992-95 data (Run 1) from the CDF and D0 experiments on the measurements of the W boson mass and width are presented, along with the combined results. We report a Tevatron collider average M W = 80.456 ...
    • Article  

      Composite nanotubes formed by self-assembly of PbS nanoparticles 

      Leontidis, Epameinondas; Orphanou, M.; Kyprianidou-Leodidou, Tasoula; Krumeich, F.; Caseri, Walter (2003)
      Unusual arrangements of nanoparticles were observed during the synthesis and subsequent dissolution of PbS particles under the action of the surfactant sodium dodecyl sulfate (SDS) in solutions containing hydrophilic ...
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      Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations 

      Durdagi, S.; Mavromoustakos, Thomas M.; Chronakis, Nikos; Papadopoulos, Manthos G. (2008)
      A series of experimentally reported as well as computationally designed monoadducts and bisadducts of [60]fullerene analogues have been used in order to analyze the binding interactions between fullerene based inhibitors ...
    • Article  

      Computational protein design with a generalized born solvent model: Application to asparaginyl-tRNA synthetase 

      Polydorides, Savvas; Amara, Najette; Aubard, C.; Plateau, P.; Simonson, T.; Archontis, Georgios Z. (2011)
      Computational Protein Design (CPD) is a promising method for high throughput protein and ligand mutagenesis. Recently, we developed a CPD method that used a polar-hydrogen energy function for protein interactions and a ...
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      Computational protein design: The proteus software and selected applications 

      Simonson, T.; Gaillard, T.; Mignon, D.; Schmidt Am Busch, M.; Lopes, A.; Amara, Najette; Polydorides, Savvas; Sedano, A.; Druart, Karen; Archontis, Georgios Z. (2013)
      We describe an automated procedure for protein design, implemented in a flexible software package, called Proteus. System setup and calculation of an energy matrix are done with the XPLOR modeling program and its sophisticated ...
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      Crossreactivity to vinculin and microbes provides a molecular basis for HLA-based protection against rheumatoid arthritis 

      Van Heemst, J.; Jansen, D. T. S. L.; Polydorides, Savvas; Moustakas, Antonis K.; Bax, M.; Feitsma, A. L.; Bontrop-Elferink, D. G.; Baarse, M.; Van Der Woude, D.; Wolbink, G. -J; Rispens, T.; Koning, F.; De Vries, R. R. P.; Papadopoulos, George K.; Archontis, Georgios Z.; Huizinga, T. W.; Toes, R. E. (2015)
      The HLA locus is the strongest risk factor for anti-citrullinated protein antibody (ACPA) + rheumatoid arthritis (RA). Despite considerable efforts in the last 35 years, this association is poorly understood. Here we ...
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      Developmental biology: Our fly cousins' gut 

      Pitsouli, Chrysoula; Perrimon, N. (2008)
      What do we humans have in common with flies? Quite a lot, at least at the cellular and molecular levels. Our intestine, for instance, is similar to that of the fly, not only in function but also in its development and ...
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      Enthalpic Contribution to Protein Stability: Insights from Atom-Based Calculations and Statistical Mechanics 

      Lazaridis, T.; Archontis, Georgios Z.; Karplus, M. (1995)
      This chapter discusses published analyses of protein stability based on model compound data and outlines the assumptions that have been made. The enthalpy of protein folding is considered and a thermodynamic cycle is used ...
    • Article  

      Equol enhances tamoxifen's anti-tumor activity by induction of caspase-mediated apoptosis in MCF-7 breast cancer cells 

      Charalambous, Christina; Pitta, Chara A.; Constantinou, Andreas I. (2013)
      Background: Soy phytoestrogens, such as daidzein and its metabolite equol, have been proposed to be responsible for the low breast cancer rate in Asian women. Since the majority of estrogen receptor positive breast cancer ...
    • Article  

      Fourier transform infrared (FTIR) and step-scan time-resolved FTIR spectroscopies reveal a unique active site in cytochrome caa3 oxidase from Thermus thermophilus 

      Pinakoulaki, Eftychia; Soulimane, T.; Varotsis, Constantinos (2002)
      Fourier transform infrared (FTIR) and step-scan time-resolved FTIR difference spectra are reported for the [carbonmonoxy]cytochrome caa3 from Thermus thermophilus. A major C-O mode of heme a3 at 1958 cm-1 and two minor ...
    • Article  

      Free energy simulations come of age: Protein-ligand recognition 

      Simonson, T.; Archontis, Georgios Z.; Karplus, M. (2002)
      In recent years, molecular dynamics simulations of biomolecular free energy differences have benefited from significant methodological advances and increased computer power. Applications to molecular recognition provide ...
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      Glycogen phosphorylase inhibitors: A free energy perturbation analysis of glucopyranose spirohydantoin analogues 

      Archontis, Georgios Z.; Watson, K. A.; Xie, Q.; Andreou, Georgia; Chrysina, Evangelia D.; Zographos, Spyros E.; Oikonomakos, Nikos G.; Karplus, M. (2005)
      GP catalyzes the phosphorylation of glycogen to Glc-1-P. Because of its fundamental role in the metabolism of glycogen, GP has been the target for a systematic structure-assisted design of inhibitory compounds, which could ...
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      Highly efficient spin filtering of ballistic electrons 

      Steinmuller, S. J.; Trypiniotis, Theodossis; Cho, W. S.; Hirohata, A.; Lew, W. S.; Vaz, C. A. F.; Bland, J. A. C. (2004)
      Spin dependent electron transport in hybrid Au/Co/Cu/NiFe/n-GaAs spin valve Schottky barrier structures was investigated using photoexcitation at various wavelengths. For excitation with the photon energy well above the ...
    • Article  

      Intermolecular hydrogen bonding in chlorine dioxide photochemistry: A time-resolved resonance Raman study 

      Philpott, M. P.; Hayes, Sophia C.; Thomsen, C. L.; Reid, P. J. (2001)
      The geminate-recombination and vibrational-relaxation dynamics of chlorine dioxide (OClO) dissolved in ethanol and 2,2,2-trifluoroethanol (TFE) are investigated using time-resolved resonance Raman spectroscopy. Stokes ...
    • Article  

      Laplacian gauge gluon propagator in SU(Nc) 

      Alexandrou, Constantia; De Forcrand, P.; Follana, E. (2002)
      We examine the gluon propagator in the Laplacian gauge in quenched lattice QCD as a function of the number of colors. We observe a weak dependence on Nc over the whole momentum range. This implies an almost Nc-independent ...
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      Matter and pseudoscalar densities in lattice QCD 

      Alexandrou, Constantia; De Forcrand, Ph; Tsapalis, Antonios (2003)
      The matter and the pseudoscalar densities inside a hadron are calculated via gauge-invariant equal-time correlation functions. A comparison is made between the charge and the matter density distributions for the pion, the ...
    • Article  

      Microphase separation under constraints: A molecular thermodynamic theory for polyelectrolytic amphiphilic model networks in water 

      Georgiou, Theoni K.; Vamvakaki, Maria; Patrickios, Costas S. (2004)
      The aqueous aggregation behavior of covalent model networks comprising amphiphilic ABA triblock copolymers with hydrophilic ionic mid-blocks and hydrophobic non-ionic end-blocks was studied by formulating a molecular ...