Article-Journal

Rational design of nonnatural peptides as high-affinity ligands for the HLA-B*2705 human leukocyte antigen

From the three-dimensional structure of the class I major histocompatibility complex (MHC) HLA-B*2705 protein, several nonnatural peptides were designed either to optimize the …

Rognan, D.

MD simulations in Pseudo-Particle Fluids: Applications to active-site Protein Complexes

Truncated protein-ligand active-site complexes were studied by molecular dynamics simulations.

Kern, P.

Molecular Dynamics Simulation of MHC-Peptide Complexes as a Tool for Predicting Potential T Cell Epitopes

The class I major histocompatibility complex-encoded HLA-B*2705 protein was simulated in complex with six different peptides exhibiting unexpected structure-activity relationships.

Rognan, D.

Structure and molecular modeling of GABA-A receptor antagonists.

The recently described potent and selective GABAA antagonist SR 95531 (gabazine) is compared to six other GABAA antagonists: (+)-bicuculline, (-)-securinine, (+)-tubocurarine, …

Rognan, D.

Moleküldynamiksimulation für ein allelspezifisches virales Nonapeptid aus dem Influenza-Matrix-protein in der Bindungstasche eines menschlichen MHC-Klasse-I-Proteins

Nicht α-helical, sondern gestreckt ist die Konformation des antigenen Peptids in der Bindungstasche des menschlichen Haupt-Histokompatibilitätskomplex-(MHC)-Proteins HLA-A2 der …

Zimmermann, N.

Molecular Modeling of the Class I Human Histocompatibility Molecule HLA-A2 Presenting an Allele-Specific Nonapeptide from Influenza Matrix Protein

The conformation is not α-helical, but extended when the antigenic peptide binds in the pocket of the human major histocompatibility complex (MHC) protein HLA-A2 of class I.

Zimmermann, N.

Molecular modeling of an antigenic complex between a viral peptide and a class I major histocompatibility glycoprotein

Computer simulation of the conformations of short antigenic peptides (5–10 residues) either free or bound to their receptor, the major histocompatibility complex (MHC)-encoded …

Rognan, D.

Molecular dynamics study of a complex between the human histocompatibility antigen HLA-A2 and the IMP58-66 nonapeptide from influenza virus matrix protein

The structure of the influenza-virus-matrix-protein (IMP) 58-66 nonapeptide, bound to the major-histocompatibility-complex-encoded human leukocyte antigen (HLA) A2 protein was …

Rognan, D.

Optically active benzamides as predictive tools for mapping the dopamine D2 receptor

Substituent variations on the pyrrolidinyl nitrogen of sulpiride, a selective D2 dopamine antagonist, showed that in vitro and in vivo activities are concentrated in the (S) …

Rognan, D.