Browsing by Subject "Electrostatics"
Now showing items 1-14 of 14
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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
(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 ...
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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
(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 ...
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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
(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 ...
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Article
Boron adsorption on alumina (Al2O3) and magnesia (MgO) in aqueous solutions: A comparative study
(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 ...
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Article
Cationic double-hydrophilic model networks: Synthesis, characterization, modeling and protein adsorption studies
(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 ...
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Article
Cationic nanoparticles have superior transvascular flux into solid tumors: Insights from a mathematical model
(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 ...
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Conference Object
Computational fluid dynamics (CFD) Simulations of aerosol deposition in the lungs
(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 ...
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Article
Dielectric relaxation in an enzyme active site: Molecular dynamics simulations interpreted with a macroscopic continuum model
(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, ...
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Article
Effects of monovalent anions of the Hofmeister series on DPPC lipid bilayers part I: Swelling and in-plane equations of state
(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 ...
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Article
Effects of monovalent anions of the Hofmeister series on DPPC lipid bilayers part II: Modeling the perpendicular and lateral equation-of-state
(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 ...
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Article
Free energy simulations come of age: Protein-ligand recognition
(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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Article
Particle deposition in a realistic geometry of the human conducting airways: Effects of inlet velocity profile, inhalation flowrate and electrostatic charge
(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 ...
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Article
Proton binding to proteins: A free-energy component analysis using a dielectric continuum model
(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. ...
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Article
A residue-pairwise generalized born scheme suitable for protein design calculations
(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 ...