Philippe Huetz

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The homogeneous exchange process whereby IgG molecules adsorbed onto latex particles are replaced by IgG molecules from the bulk solution was studied by means of 125I radiolabeling. The exchange mechanism was investigated on surfaces saturated with either labeled or unlabeled proteins in the presence of a solution of the opposite species in two sets of(More)
In this article we study the chemical reactions between guanine and two ultimate carcinogens, the 3,4-quinone forms of the estrogens estrone (E1) and estradiol (E2). DNA was truncated to guanine, i.e. no deoxyribose moiety was included. Due to a complex reaction that involves proton transfer via water molecules we applied linear free energy relationships(More)
Potassium channels are membrane proteins known to select potassium over sodium ions at a high diffusion rate. We conducted ab initio calculations on a filter model of KcsA of about 300 atoms at the Hartree-Fock level of theory. Partial charges were derived from the quantum mechanically determined electrostatic potential either with Merz-Kollman or(More)
The reaction coordinate between a typical ultimate carcinogen benzo[a]pyrene-7,8-diol-9,10-epoxide (BPDE) and ellagic acid, a proven chemopreventive agent active against cancers caused by polycyclic aromatic hydrocarbons (PAHs), was examined by density functional theory (DFT) and semiempirical MO calculations, and activation energy was calculated. The(More)
Non-Negative Matrix factorization has become an essential tool for feature extraction in a wide spectrum of applications. In the present work, our objective is to extend the applicability of the method to the case of missing and/or corrupted data due to outliers. An essential property for missing data imputation and detection of outliers is that the(More)
Molecular dynamics simulations supported by electrostatic calculations have been conducted on the KcsA channel to determine the role of water molecules in the pore. Starting from the X-ray structure of the KcsA channel in its closed state at 2.0 angstroms resolution, the opening of the pore towards a conformation built on the basis of EPR results is(More)
Ab initio calculations are used to calculate the atomic charges in the selectivity filter part of KcsA potassium channel according to the Merz–Kollman–Singh scheme. On the basis of a long molecular dynamics simulation, we show that these charges deviate significantly from the values usually implemented in the most common force fields. These consequent(More)
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