Polarization effects and charge transfer in the KcsA potassium channel
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This thesis describes the application of the quantum mechanics/molecular mechanics (QM/MM) Car-Parrinello methodology to two systems of high biological interest: (a) The potassium channel KcsA from Streptomyces lividans and (b) The DNA repair enzyme EndoIV ...
Semiconductor quantum dots are usually compared to artificial atoms, because their electronic structure consists of discrete energy levels as for natural atoms. These artificial systems are integrated in solid materials and can be localized with a spatial ...
The charge density of urea is studied using very high precision single-crystal synchrotron-radiation diffraction data collected at the Swiss-Norwegian Beam Lines at ESRF. An unprecedented resolution of 1.44 Å-1 in sin[theta][/][lambda] is obtained at 123 K ...
A scheme is proposed for calcg. electrostatic potential (ESP) derived charges from mixed quantum mechanics/ mol. mechanics (QM/MM) mol. dynamics simulations. These charges are fitted to the electrostatic field due to the quantum charge d. evaluated on the ...
The reaction of the aminophosphane C6H4(o-CN)NHPPh2 with elemental potassium in the presence of 18-crown-6 affords the phosphinoamide-containing complex [C6H4(o-CN)N-PPh2(THF)(18-Crown-6)K] which has been fully characterised in solution and the solid state ...
In a recent work [Laio, A., VandeVondele, J., Rothlisberger, U. J. Phys. Chem. B 2002 106, 7300] a novel method has been proposed to define dynamical electrostatic potential derived (D-RESP) charges for systems described within a quantum mechanics/mol. mec ...
The C2-sym. electron-poor ligand (R)-BINOP-F (4; (R)-2,2'-[bis(pentafluorophenyl)phosphinoxy]-1,1'-binaphthalene) was prepd. by reaction of (R)-BINOL ((R)-1,1'-binaphthalene-2,2'-diol) with bromobis(pentafluorophenyl)phosphine in the presence of NEt3. The ...
In plane wave based electronic structure calcns. the interaction of core and valence electrons is usually represented by at. effective core potentials. They are constructed in such a way that the shape of the at. valence orbitals outside a certain core rad ...
A [FeIIFeII] dithiolate complex containing acyl and carbonyl ligands was synthesized. The diiron complex reacted with phosphine, cyanide, isocyanide, and CO to give monomeric FeII complexes reproducing the first coordination sphere of the active site of [F ...
The performance of popular molecular mechanics (MM) force fields in treating problems that involve ion-channel interactions is explored. We have used quantum mechanical/molecular mechanical (QM/MM) calculations to compute the electrostatic potential inside ...