Browsing by Subject "molecular recognition"

Now showing items 1-5 of 5

    • Article  

      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 ...
    • 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 ...
    • Article  

      Long-range charge transport in single G-quadruplex DNA molecules 

      Livshits, G. I.; Stern, A.; Rotem, D.; Borovok, N.; Eidelshtein, G.; Migliore, A.; Penzo, E.; Wind, S. J.; Di Felice, R.; Skourtis, Spiros S.; Cuevas, J. C.; Gurevich, L.; Kotlyar, A. B.; Porath, D. (2014)
      DNA and DNA-based polymers are of interest in molecular electronics because of their versatile and programmable structures. However, transport measurements have produced a range of seemingly contradictory results due to ...
    • Article  

      Two ligand-binding sites in the O2-sensing signal transducer HemAT: Implications for ligand recognition/discrimination and signaling 

      Pinakoulaki, Eftychia; Yoshimura, H.; Daskalakis, Vangelis; Yoshioka, S.; Aono, S.; Varotsis, Constantinos (2006)
      We have identified a ligand (CO) accommodation cavity in the signal transducer sensor protein HemAT (heme-based aerotactic transducer) that allows us to gain single-molecule insights into the mechanism of gas sensor proteins. ...
    • Article  

      Use of chiral amino acid ester-based ionic liquids as chiral selectors in CE 

      Stavrou, Ioannis J.; Kapnissi‐Christodoulou, Constantina P. (2013)
      In this study, the applicability of a chiral ionic liquid (CIL) as the sole chiral selector in CE was investigated for the first time. In particular, five amino acid ester-based CILs were synthesized and used as additives ...