Knapp, Ernst-Walter - Freie Universität Berlin

个人简介

Born July 28, 1948 Academic Degrees 1973 University of Kaiserslautern, Germany Diploma in Physics 1976 University of Kaiserslautern, Germany Ph.D. in Physics 1985 Technical University Munich, Germany Habilitation in Theoretical Physics Employments 1974-1976 University of Kaiserslautern, Germany, Predoctoral Research Associate 1976-1977 Purdue University, Lafayette Ind. USA, NATO-Fellow 1978 Max-Planck-Institute of Biophysical Chemistry, Goettingen, Germany, Fellow 1979-1986 Technical University Munich, Research Associate 1986-1990 Heisenberg Fellow, Guest at Technical University Munich since 1991 Professor for Macromolecular Modelling at FU Berlin, Chemistry Department 2001-2003 Director of the Institute of Chemistry Memberships Deutsche Physikalische Gesellschaft Deutsche Gesellschaft fuer Biophysik

研究领域

The members of our interdisciplinary research group are from different departments (biology, biochemistry, chemistry, informatics, mathematics and physics) and different countries (Algeria, Armenia, Belorussia, China, Germany, Italy, Japan, Mexico, U.S.A., India). Communication is in English and German. The group hosts the young researcher group of Dr. Thomas Renger financed by Emmy-Noether program from the DFG. We run our own Linux cluster which is continuously upgraded. Currently, we have *tens of* dual and single CPU PC's (x86 and AMD64/Opteron) with up to 3.0 GHz connected simultaneously with Gbit switches. Besides our own computer programs we use on the Linux cluster quantum chemical programs such as ADF, GAUSSIAN, JAGUAR, and GAMESS as well as the molecular dynamics program CHARMM. Code development is done for electrostatic energy computations (see Karlsberg+) of proteins with variably charged groups (titratable and redox-active), different approaches for protein structure prediction as well as calculation of free energy of protein association. In cooperation with the CHARMM developer Dr. Milan Hodoscek from Slovenia we included several extensions in the MD simulation program CHARMM. Program developments are done for electrostatic energy computations (see Karlsberg and further extensions under development) of proteins with variably charged groups (titratable and redox-active), and different approaches for protein structure prediction. In cooperation with the CHARMM developer Dr. Milan Hodoscek from Slovenia we included several extensions in the MD simulation program CHARMM. Current applications focus on photosynthetic systems, enzymes and drugs.

近期论文

查看导师新发文章（温馨提示：请注意重名现象，建议点开原文通过作者单位确认）

mFES: A robust molecular Finite Element Solver for electrostatic energy computations J. Chem. Theory Comput., http://dx.doi.org/10.1021/ct5005092, 2014 Sakalli - Schoeberl - Knapp Protein secondary structure prediction with SPARROW J. Chem. Inf. Mod. 52 545-556, 2012 Bettella - Rasinski - Knapp 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