Browsing by Subject "Models, Chemical"
Now showing items 1-20 of 20
-
Article
Biological charge transfer via flickering resonance
(2014)Biological electron-transfer (ET) reactions are typically described in the framework of coherent two-state electron tunneling or multistep hopping. However, these ET reactions may involve multiple redox cofactors in van ...
-
Article
Cationic amphiphilic model networks based on symmetrical ABCBA pentablock terpolymers: Synthesis, characterization, and modelling
(2007)Eight isomeric networks based on equimolar terpolymers were synthesized using group transfer polymerization (GTP) and were characterized in terms of their swelling properties. Two hydrophilic monomers, the nonionic methoxy ...
-
Article
CHARMM: The biomolecular simulation program
(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
(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
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, ...
-
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 ...
-
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 ...
-
Article
Experimental and theoretical studies on physico-chemical parameters affecting the solubility of phosphogypsum
(2009)Phosphogypsum is a waste by-product of the phosphate fertilizer industry, which is usually disposed in the environment because of its restricted use in industrial applications. Physico-chemical conditions existing in stack ...
-
Article
Free energy simulations: The meaning of the individual contributions from a component analysis
(1994)A theoretical analysis is made of the decomposition into contributions from individual interactions of the free energy calculated by thermodynamic integration. It is demonstrated that such a decomposition, often referred ...
-
Article
Hindcast of oil-spill pollution during the Lebanon crisis in the Eastern Mediterranean, July-August 2006
(2011)MOON (Mediterranean Operational Oceanography Network http://www.moon-oceanforecasting.eu) provides near-real-time information on oil-spill detection (ocean color and SAR) and predictions [ocean forecasts (MFS and CYCOFOS) ...
-
Article
Modulating unimolecular charge transfer by exciting bridge vibrations
(2009)(Figure Presented) Ultrafast UV-vibrational spectroscopy was used to investigate how vibrational excitation of the bridge changes photoinduced electron transfer between donor (dimethylaniline) and acceptor (anthracene) ...
-
Article
Nanoscopic cationic methacrylate star homopolymers: Synthesis by group transfer polymerization, characterization and evaluation as transfection reagents
(2004)Seven star polymers with degrees of polymerization (DPs) of the arms from 10 to 100 and dimensions in the nanometer range were prepared using sequential group transfer polymerization of 2-(dimethylamino)-ethyl methacrylate ...
-
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
(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
The origin of the Fe IV = O intermediates in cytochrome aa 3 oxidase
(2012)The dioxygen reduction mechanism in cytochrome oxidases relies on proton control of the electron transfer events that drive the process. Proton delivery and proton channels in the protein that are relevant to substrate ...
-
Article
-
Article
Predictive QSAR workflow for the in silico identification and screening of novel HDAC inhibitors
(2009)A linear Quantitative Structure-Activity Relationship (QSAR) is developed in this work for modeling and predicting HDAC inhibition by 5-pyridin-2-yl- thiophene-2-hydroxamic acids. In particular, a five-variable model is ...
-
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. ...
-
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 ...
-
Article
Synthesis, characterization, and DNA adsorption studies of ampholytic model conetworks based on cross-linked star copolymers
(2008)Five model conetworks based on cross-linked star ampholytic copolymers were synthesized by group transfer polymerization. The ampholytic copolymers were based on two hydrophilic monomers: the positively ionizable ...
-
Article
Use of chiral amino acid ester-based ionic liquids as chiral selectors in CE
(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 ...