Christian Bartels

Publications

  • CHARMM: The Biomolecular Simulation Program DOI: 10.1002/jcc.21287
  • QSAR - How good is it in practice? Comparison of descriptor sets on an unbiased cross section of corporate data sets DOI: 10.1021/ci050413p
  • Absolute free energies of binding of peptide analogs to the HIV-1 protease from molecular dynamics simulations DOI: 10.1002/jcc.20270
  • Effective atom volumes for implicit solvent models: Comparison between Voronoi volumes and minimum fluctuation volumes DOI: 10.1002/jcc.1137
  • Analyzing biased Monte Carlo and molecular dynamics simulations DOI: 10.1016/s0009-2614(00)01215-x
  • Adaptive umbrella sampling of the potential energy: modified updating procedure of the umbrella potential and application to peptide folding DOI: 10.1007/s002140050407
  • Determination of equilibrium properties of biomolecular systems using multidimensional adaptive umbrella sampling DOI: 10.1063/1.480139
  • Solution conformations of structured peptides: continuum electrostatics versus distance-dependent dielectric functions DOI: 10.1007/s002140050429
  • Characterization of flexible molecules in solution: the RGDW peptide DOI: 10.1006/jmbi.1998.2255
  • Probability distributions for complex systems: Adaptive umbrella sampling of the potential energy DOI: 10.1021/jp972280j
  • Solution conformations and thermodynamics of structured peptides: Molecular dynamics simulation with an implicit solvation model DOI: 10.1006/jmbi.1998.2172
  • GARANT - A general algorithm for resonance assignment of multidimensional nuclear magnetic resonance spectra DOI: 10.1002/(sici)1096-987x(19970115)18:1<139::aid-jcc13>3.0.co;2-h
  • Multidimensional adaptive umbrella sampling: Applications to main chain and side chain peptide conformations DOI: 10.1002/(sici)1096-987x(199709)18:12<1450::aid-jcc3>3.0.co;2-i
  • Automated sequence-specific NMR assignment of homologous proteins using the program GARANT ISSN: 0925-2738
  • A NOVEL REDUCED-DIMENSIONALITY TRIPLE-RESONANCE EXPERIMENT FOR EFFICIENT POLYPEPTIDE BACKBONE ASSIGNMENT, 3D-(CO)UNDER-BAR-HN-N-(CA)UNDER-BAR DOI: 10.1006/jmrb.1995.1124
  • IFLAT - A new automatic baseline-correction method for multidimensional NMR spectra with strong solvent signals DOI: 10.1006/jmra.1995.0780
  • THE PROGRAM XEASY FOR COMPUTER-SUPPORTED NMR SPECTRAL-ANALYSIS OF BIOLOGICAL MACROMOLECULES DOI: 10.1007/bf00417486
  • A SPECTRAL CORRELATION-FUNCTION FOR EFFICIENT SEQUENTIAL NMR ASSIGNMENTS OF UNIFORMLY N-15-LABELED PROTEINS DOI: 10.1007/bf00398408
  • FAST ALGORITHM FOR PEPTIDE SEQUENCING BY MASS-SPECTROSCOPY DOI: 10.1002/bms.1200190607