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Browsing by Subject "Electrostatics"

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    • 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  

      Binding of sodium dodecyl sulfate to linear and star homopolymers of the nonionic poly(methoxyhexa(ethylene glycol) methacrylate) and the polycation poly(2-(dimethylamino)ethyl methacrylate): Electromotive force, isothermal titration calorimetry, surface tension, and small-angle neutron scattering measurements 

      Couderc-Azouani, S.; Sidhu, J.; Georgiou, Theoni K.; Charalambous, Despina C.; Vamvakaki, Maria; Patrickios, Costas S.; Bloor, D. M.; Penfold, J.; Holzwarth, J. F.; Wyn-Jones, E. (2004)
      The process of binding of sodium dodecyl sulfate (SDS) to various linear and star polymers of the nonionic methoxyhexa(ethylene glycol) methacrylate (PMHEGMA) and the ionic 2-(dimethylamino)ethyl methacrylate (PDMAEMA) was ...

    • Article  

      Binding of sodium dodecyl sulfate to linear and star homopolymers of the nonionic poly(methoxyhexa(ethylene glycol) methacrylate) and the polycation poly(2-(dimethylamino)ethyl methacrylate): Electromotive force, isothermal titration calorimetry, surface tension, and small-angle neutron scattering measurements 

      Couderc-Azouani, S.; Sidhu, J.; Georgiou, T. K.; Charalambous, C. D.; Vamvakaki, M.; Patrickios, C. S.; Bloor, D. M.; Penfold, J.; Holzwarth, J. F.; Wyn-Jones, E. (2004)
      The process of binding of sodium dodecyl sulfate (SDS) to various linear and star polymers of the nonionic methoxyhexa(ethylene glycol) methacrylate (PMHEGMA) and the ionic 2-(dimethylamino)ethyl methacrylate (PDMAEMA) was ...

    • Article  

      Boron adsorption on alumina (Al2O3) and magnesia (MgO) in aqueous solutions: A comparative study 

      Konstantinou, M.; Kasseta, G.; Pashalidis, Ioannis (2006)
      The adsorption of boron on alumina (Al2O3) and magnesia (MgO) has been investigated in aqueous solutions as a function of pH, boron concentration, amount of adsorbent, ionic strength and temperature. Analysis of the ...

    • Article  

      Cationic double-hydrophilic model networks: Synthesis, characterization, modeling and protein adsorption studies 

      Loizou, Elena; Triftaridou, Aggeliki I.; Georgiou, Theoni K.; Vamvakaki, Maria; Patrickios, Costas S. (2003)
      Group transfer polymerization (GTP) was used for the preparation of eight networks based on two hydrophilic monomers, 2-(dimethylamino)ethyl methacrylate (DMAEMA) and poly(ethylene glycol) methacrylate (PEGMA). Ethylene ...

    • Article  

      Cationic nanoparticles have superior transvascular flux into solid tumors: Insights from a mathematical model 

      Stylianopoulos, T.; Soteriou, K.; Fukumura, D.; Jain, R. K. (2013)
      Despite their great promise, only a few nanoparticle formulations have been approved for clinical use in oncology. The failure of nano-scale drugs to enhance cancer therapy is in large part due to inefficient delivery. To ...

    • Conference Object  

      Computational fluid dynamics (CFD) Simulations of aerosol deposition in the lungs 

      Koullapis, P. G.; Kassinos, Stavros C.; Lin, C.-L. (TSFP-9, 2015)
      In the current study, Large Eddy Simulations (LES) are used to investigate the transport and deposition of inhaled aerosol particles (dp = 0.1, 0.5, 1, 2.5, 5, 10 μm) in a realistic geometry of the human airways under ...

    • Article  

      Dielectric relaxation in an enzyme active site: Molecular dynamics simulations interpreted with a macroscopic continuum model 

      Archontis, Georgios Z.; Simonson, T. (2001)
      Dielectric relaxation plays an important role in many chemical processes in proteins, including acid-base titration, ligand binding, and charge transfer reactions. Its complexity makes experimental characterization difficult, ...

    • Article  

      Effects of monovalent anions of the Hofmeister series on DPPC lipid bilayers part I: Swelling and in-plane equations of state 

      Aroti, Andria; Leontidis, Epameinondas; Dubois, M.; Zemby, T. (2007)
      Aiming to improve understanding of the mechanisms behind specific anion effects in biological systems we have studied the effects of sodium salts of simple monovalent anions belonging to the Hofmeister series on the bilayers ...

    • Article  

      Effects of monovalent anions of the Hofmeister series on DPPC lipid bilayers part II: Modeling the perpendicular and lateral equation-of-state 

      Leontidis, Epameinondas; Aroti, Andria; Belloni, L.; Dubois, M.; Zemby, T. (2007)
      The effects of Hofmeister anions on the perpendicular and lateral equation-of-state (EOS) of the dipalmitoylphosphatidylcholine lamellar phase discussed in the companion article are here examined using appropriate free ...

    • 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  

      Particle deposition in a realistic geometry of the human conducting airways: Effects of inlet velocity profile, inhalation flowrate and electrostatic charge 

      Koullapis, P. G.; Kassinos, Stavros C.; Bivolarova, M. P.; Melikov, A. K. (2016)
      Understanding the multitude of factors that control pulmonary deposition is important in assessing the therapeutic or toxic effects of inhaled particles. The use of increasingly sophisticated in silico models has improved ...

    • Article  

      Proton binding to proteins: A free-energy component analysis using a dielectric continuum model 

      Archontis, Georgios Z.; Simonson, T. (2005)
      Proton binding plays a critical role in protein structure and function. We report pKa calculations for three aspartates in two proteins, using a linear response approach, as well as a "standard" Poisson-Boltzmann approach. ...

    • 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 ...

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