Browsing by Subject "electricity"

Article

Biological charge transfer via flickering resonance

Zhang, Y.; Liu, C.; Balaeff, A.; Skourtis, Spiros S.; Beratan, David N. (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

Can we use area per surfactant as a quantitative test model of specific ion effects?

Zemb, Th; Belloni, L.; Dubois, M.; Aroti, Andria; Leontidis, Epameinondas (2004)

The three main currently proposed approaches for understanding specific ion effects are briefly described. In some experimentally well defined and simplified situations, one can decouple ion specificity effects from all ...

Article

Computational sidechain placement and protein mutagenesis with implicit solvent models

Lopes, A.; Alexandrov, A.; Bathelt, C.; Archontis, Georgios Z.; Simonson, T. (2007)

Structure prediction and computational protein design should benefit from accurate solvent models. We have applied implicit solvent models to two problems that are central to this area. First, we performed sidechain placement ...

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

Microphase separation under constraints: A molecular thermodynamic theory for polyelectrolytic amphiphilic model networks in water

Georgiou, Theoni K.; Vamvakaki, Maria; Patrickios, Costas S. (2004)

The aqueous aggregation behavior of covalent model networks comprising amphiphilic ABA triblock copolymers with hydrophilic ionic mid-blocks and hydrophobic non-ionic end-blocks was studied by formulating a molecular ...

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

Recognition of ribonuclease A by 3′-5′-pyrophosphate-linked dinucleotide inhibitors: A molecular dynamics/continuum electrostatics analysis

Polydoridis, Savvas; Leonidas, Demetres D.; Oikonomakos, Nikos G.; Archontis, Georgios Z. (2007)

The proteins of the pancreatic ribonuclease A (RNase A) family catalyze the cleavage of the RNA polymer chain. The development of RNase inhibitors is of significant interest, as some of these compounds may have a therapeutic ...

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

Static tetraquark and pentaquark potentials

Alexandrou, Constantia; Koutsou, Giannis (2005)

We evaluate the static qq q̄ q̄ and qqqqq̄ potentials in the quenched theory at β = 5.8 and β = 6.0 on a lattice of size 16 3 × 32. We compare the static potentials to the sum of two meson potentials for the tetraquark ...

Article

Synthesis, characterization, and DNA adsorption studies of ampholytic model conetworks based on cross-linked star copolymers

Georgiou, Theoni K.; Patrickios, Costas S. (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

Synthesis, Crystallographic Studies, and Characterization of K 2Bi8Se13-xSx Solid Solutions

Kyratsi, Theodora; Kanatzidis, M. G. (2003)

The detailed crystal structures of selected members of solid solutions of the thermoelectric compounds K2Bi8Se13-xS x with x = 4, x = 6 and x = 10 were determined. The purpose of this study was to understand the nature of ...