Upcoming talks  

Accuracy matters: A closer look at 3D pharmacophore perception and virtual screening
Prof. Dr. Gerhard Wolber
2012-05-31, 10:00 Uhr
Takustr. 6, 3rd floor, Seminar Room 328 (AG-Wahl)

Calculation of pKa values using finite elements
Ilkay Sakalli
2012-05-10, 10:30h
Takustr. 6, 3rd floor, Seminar Room 328 (AG-Wahl)

Prediction of protein residue contacts based on residues coevolution using probabilistic model
Mayumi Kamada
2012-04-26, 10:00 Uhr
Takustr. 6, 3rd floor, Seminar Room 328 (AG-Wahl)

Conformational entropy from molecular simulations
Jorge Numata
2012-04-10, 10:15
Takustr. 6, 3rd floor, Seminar Room 328 (AG-Wahl)

Vorhersage von Biochemischen Systemen mit Hilfe der DemPRED Bibliothek.
Oezguer Demir
2012-04-04, 10:15
Takustr. 6, 3rd floor, Seminar Room 328 (AG-Wahl)

  

Current lectures  

Mathematik I für Studierende der Chemie (und Biochemie)
Lecture will start on 2011-4-11
Mo 8:00 - 10:00 / Mi 10:00 - 12:00, Takustr. 6, HS Kristallographie
Script for the lecture "Protein Structure Alignment"
Lecture will start on 2011-6-29
Wed, -
Mathematik I für Studierende der Chemie, Biochemie sowie Lehramt Chemie
Lecture will start on 2011-10-17
Mo 8.00-10.00(wchentlich), HSD Garystr. 35
Mathematik II für Studierende der Chemie
Lecture will start on 2012-4-10
Di 8.00-10.00 (wchentlich), Takustr. 6, Hs (Kristallographie)
  

Recent publications  

Balanced and bias-corrected computation of conformational entropy differences for molecular trajectories
J. Chem. Theory Comput., http://dx.doi.org/10.1021/ct200910z, 2012
Numata - Knapp

Influence of Spacer-Receptor Interactions on the Stability of Bivalent Ligand-Receptor Complexes
J. Phys. Chem. B, 116 (8), pp 2595 to 2604, 2012
Numata - Juneja - Diestler - Knapp

Recent advances in anion-pi interactions
Crystengcomm, 13(10): 3293-3300, 2011
Robertazzi - Krull - Knapp

Prediction using step-wise L1, L2 regularization and feature selection for small data sets with large number of features.
BMC Bioinformatics., 12(1):412 , 2011
Demir-Kavuk - Kamada - Akutsu - Knapp

Multivalent Binding of Formin-binding Protein 21 (FBP21)-Tandem-WW Domains Fosters Protein Recognition in the Pre-spliceosome.
J Biol Chem., 286(44):38478-87, 2011
Klippel - Wieczorek - Schümann - Krause - Marg - Seidel - Meyer - Knapp - Freund