Computer-Chemie-Centrum

Hybrid QM/MM simulations of enzyme reaction mechanisms. (2000) Clark T, Schürer G, King W Journal article Charge carriers in polythiophenes. (2000) Clark T, Schindler T Journal article Using quantum chemistry to calculate atomic and group descriptors for QSAR and QSPR. (2000) Gedeck P, Martin B, Schindler T, Clark T Other publication type Numerical drug-fitness index. (2000) Clark T Journal article On the band gap in peptide alpha-helices (2000) Herz T, Otto P, Clark T Journal article QM/NN QSPR models with error estimation: Vapor pressure and LogP (2000) Beck B, Breindl A, Clark T Journal article P(6) Manganocene and P(3) Cymantrene: Consequences of the Inclusion of Phosphorus Atoms in Mn-Coordinated Cyclopentadienyl Ligands This work was supported by the Deutsche Forschungsgemeinschaft and the Fonds der Chemischen Industrie. A.E., M.H., and M.Z. thank the DFG-Graduiertenkolleg ("Phosphorchemie als Bindeglied verschiedener chemischer Disziplinen" of the University of Kaiserslautern) and M.Z. also thanks the Studienstiftung des Deutschen Volkes for fellowships. (2000) Clark T, Elvers A, Heinemann FW, Hennemann M, Zeller M, Zenneck U Journal article Additive NDDO-based atomic polarizability model (2000) Martin B, Gedeck P, Clark T Journal article The mode of action of phospholipase A(2): Semiempirical MO calculations including the protein environment (2000) Schürer G, Lanig H, Clark T, Lanig H Journal article New multicentre point charge models for molecular electrostatic potentials from semiempirical MO-calculations (2000) Gedeck P, Schindler T, Alex A, Clark T Journal article