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Browsing by Subject "chemical model"

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    • Article  

      A novel QSPR model for predicting θ (lower critical solution temperature) in polymer solutions using molecular descriptors 

      Melagraki, G.; Afantitis, Antreas; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (2007)
      In this study, we present a new model that has been developed for the prediction of θ, (lower critical solution temperature) using a database of 169 data points that include 12 polymers and 67 solvents. For the characterization ...

    • Article  

      CHARMM: The biomolecular simulation program 

      Brooks, B. R.; Brooks III, C. L.; Mackerell Jr., A. D.; Nilsson, L.; Petrella, R. J.; Roux, B.; Won, Y.; Archontis, Georgios Z.; Bartels, C.; Boresch, S.; Caflisch, A.; Caves, L.; Cui, Q.; Dinner, A. R.; Feig, M.; Fischer, S.; Gao, J.; Hodoscek, M.; Im, W.; Kuczera, K.; Lazaridis, T.; Ma, J.; Ovchinnikov, V.; Paci, E.; Pastor, R. W.; Post, C. B.; Pu, J. Z.; Schaefer, M.; Tidor, B.; Venable, R. M.; Woodcock, H. L.; Wu, X.; Yang, W.; York, D. M.; Karplus, M. (2009)
      CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades with a primary focus on molecules of biological interest, ...

    • Article  

      A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs 

      Afantitis, Antreas; Melagraki, G.; Sarimveis, H.; Koutentis, Panayiotis Andreas; Igglessi-Markopoulou, O.; Kollias, G. (2010)
      AnovelQSARworkflowis constructed that combines MLR with LS-SVM classification techniques for the identification of quinazolinone analogs as "active" or "nonactive" CXCR3 antagonists. The accuracy of the LS-SVM classification ...

    • Article  

      Observation of the equilibrium CuB-CO complex and functional implications of the transient heme a3 propionates in cytochrome ba3-CO from Thermus thermophilus. Fourier transform infrared (FTIR) and time-resolved step-scan FTIR studies 

      Koutsoupakis, Constantinos; Stavrakis, Stavros; Pinakoulaki, Eftychia; Soulimane, T.; Varotsis, Constantinos (2002)
      We report the first evidence for the existence of the equilibrium CuB 1+-CO species of CO-bound reduced cytochrome ba3 from Thermus thermophilus at room temperature. The frequency of the C-O stretching mode of CuB 1+-CO ...

    • Article  

      Photosynthesis from the protein's perspective 

      Skourtis, Spiros S.; Beratan, David N. (2007)

    • Article  

      A residue-pairwise generalized born scheme suitable for protein design calculations 

      Archontis, Georgios Z.; Simonson, T. (2005)
      We describe an efficient generalized Born (GB) approximation for proteins, in which the interaction energy between two amino acids depends on the whole protein structure, but can be accurately computed from residue-pairwise ...

    • Article  

      Synthesis and characterization of electrolytic amphiphilic model networks based on cross-linked star polymers: Effect of star architecture 

      Vamvakaki, Maria; Patrickios, Costas S. (2002)
      Amphiphilic model networks of a new structure, that of cross-linked "in-out" star copolymers, were synthesized by a one-pot preparation using group-transfer polymerization. The networks comprised hydrophobic methyl ...

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