 | 2011 |
| 10 |  | Hannes G. Wallnoefer,
Klaus R. Liedl,
Thomas Fox:
A challenging system: Free energy prediction for factor Xa.
Journal of Computational Chemistry 32(8): 1743-1752 (2011) |
| 9 |  | Markus Muehlbacher,
Gudrun M. Spitzer,
Klaus R. Liedl,
Johannes Kornhuber:
Qualitative prediction of blood-brain barrier permeability on a large and refined dataset.
Journal of Computer-Aided Molecular Design 25(12): 1095-1106 (2011) |
| 2003 |
| 8 |  | Markus J. Loferer,
Hannes H. Loeffler,
Klaus R. Liedl:
A QM-MM interface between CHARMM and TURBOMOLE: Implementation and application to systems in bulk phase and biologically active systems.
Journal of Computational Chemistry 24(10): 1240-1249 (2003) |
| 7 |  | Christofer S. Tautermann,
Andreas F. Voegele,
Thomas Loerting,
Peter Kaps,
Klaus R. Liedl:
Extended method for adiabatic mode reordering.
Journal of Computational Chemistry 24(3): 386-395 (2003) |
| 2001 |
| 6 |  | Hannes H. Loeffler,
Christoph A. Sotriffer,
Rudolf H. Winger,
Klaus R. Liedl,
Bernd M. Rode:
Calculation of sequence-dependent free energies of hydration of dipeptides formed by alanine and glycine.
Journal of Computational Chemistry 22(8): 846-860 (2001) |
| 1999 |
| 5 |  | Raimundo Gargallo,
Christoph A. Sotriffer,
Klaus R. Liedl,
Bernd M. Rode:
Application of multivariate data analysis methods to Comparative Molecular Field Analysis (CoMFA) data: Proton affinities and pKa prediction for nucleic acids components.
Journal of Computer-Aided Molecular Design 13(6): 611-623 (1999) |
| 1998 |
| 4 |  | Somsak Tonmunphean,
Sirirat Kokpol,
Vudhichai Parasuk,
Peter Wolschann,
Rudolf H. Winger,
Klaus R. Liedl,
Bernd M. Rode:
Comparative molecular field analysis of artemisinin derivatives: Ab initio versus semiempirical optimized structures.
Journal of Computer-Aided Molecular Design 12(4): 397-409 (1998) |
| 1996 |
| 3 |  | Romano T. Kroemer,
Peter Hecht,
Klaus R. Liedl:
Different electrostatic descriptors in comparative molecular field analysis: A comparison of molecular electrostatic and coulomb potentials.
Journal of Computational Chemistry 17(11): 1296-1308 (1996) |
| 2 |  | Teerakiat Kerdcharoen,
Klaus R. Liedl,
Bernd M. Rode:
Bidirectional molecular dynamics: Interpretation in terms of a modern formulation of classical mechanics.
Journal of Computational Chemistry 17(13): 1564-1570 (1996) |
| 1 |  | Christoph A. Sotriffer,
Rudolf H. Winger,
Klaus R. Liedl,
Bernd M. Rode,
Janos M. Varga:
Comparative docking studies on ligand binding to the multispecific antibodies IgE-La2 and IgE-Lb4.
Journal of Computer-Aided Molecular Design 10(4): 305-320 (1996) |