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Journal of Computer-Aided Molecular Design|August 2, 2000
Factor Xa: simulation studies with an eye to inhibitor designX Daura, E Haaksma, W F van GunsterenJournal of Biomolecular NMR|September 21, 2001
Calculation of NMR-relaxation parameters for flexible molecules from molecular dynamics simulationsC Peter, X Daura, W F van GunsterenProteins|February 19, 1999
Folding-unfolding thermodynamics of a beta-heptapeptide from equilibrium simulationsX Daura, W F van Gunsteren, A E MarkProteins|February 15, 2001
Entropy calculations on a reversibly folding peptide: changes in solute free energy cannot explain folding behaviorH Schäfer, X Daura, A E Mark, et al.Proteins|August 18, 1999
The effect of motional averaging on the calculation of NMR-derived structural propertiesX Daura, I Antes, W F van Gunsteren, et al.Journal of Molecular Biology|July 22, 1998
Reversible peptide folding in solution by molecular dynamics simulationX Daura, B Jaun, D Seebach, et al.Journal of the American Chemical Society|July 18, 2001
The beta-peptide hairpin in solution: conformational study of a beta-hexapeptide in methanol by NMR spectroscopy and MD simulationX Daura, K Gademann, H Schäfer, et al.Journal of Biomolecular NMR|January 5, 2005
Validation of the GROMOS force-field parameter set 45Alpha3 against nuclear magnetic resonance data of hen egg lysozymeT A Soares, X Daura, C Oostenbrink, et al.Proteins|May 17, 2000
Molecular dynamics simulation of hen egg white lysozyme: a test of the GROMOS96 force field against nuclear magnetic resonance dataU Stocker, W F van GunsterenBiochemistry|May 11, 1982
Protein dynamics in solution and in a crystalline environment: a molecular dynamics studyW F van Gunsteren, M KarplusPageof 15