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Results: 1-25/48
Authors:
Pitera, JW
van Gunsteren, WF
Citation: Jw. Pitera et Wf. Van Gunsteren, One-step perturbation methods for solvation free energies of polar solutes, J PHYS CH B, 105(45), 2001, pp. 11264-11274
Authors:
Billeter, SR
Hanser, CFW
Mordasini, TZ
Scholten, M
Thiel, W
van Gunsteren, WF
Citation: Sr. Billeter et al., Molecular dynamics study of oxygenation reactions catalysed by the enzyme p-hydroxybenzoate hydroxylase, PHYS CHEM P, 3(5), 2001, pp. 688-695
Authors:
van Gunsteren, WF
Burgi, P
Peter, C
Daura, X
Citation: Wf. Van Gunsteren et al., The key to solving the protein-folding problem lies in an accurate description of the denatured state, ANGEW CHEM, 40(2), 2001, pp. 351-355
Authors:
Peter, C
Daura, X
van Gunsteren, WF
Citation: C. Peter et al., Calculation of NMR-relaxation parameters for flexible molecules from molecular dynamics simulations, J BIOM NMR, 20(4), 2001, pp. 297-310
Authors:
Burgi, R
Pitera, J
van Gunsteren, WF
Citation: R. Burgi et al., Assessing the effect of conformational averaging on the measured values ofobservables, J BIOM NMR, 19(4), 2001, pp. 305-320
Authors:
Zangi, R
Kovacs, H
van Gunsteren, WF
Johansson, J
Mark, AE
Citation: R. Zangi et al., Free energy barrier estimation of unfolding the alpha-helical surfactant-associated polypeptide C, PROTEINS, 43(4), 2001, pp. 395-402
Authors:
Walser, R
Hunenberger, PH
van Gunsteren, WF
Citation: R. Walser et al., Comparison of different schemes to treat long-range electrostatic interactions in molecular dynamics simulations of a protein crystal, PROTEINS, 43(4), 2001, pp. 509-519
Authors:
Schafer, H
Daura, X
Mark, AE
van Gunsteren, WF
Citation: H. Schafer et al., Entropy calculations on a reversibly folding peptide: Changes in solute free energy cannot explain folding behavior, PROTEINS, 43(1), 2001, pp. 45-56
Authors:
Walser, R
van Gunsteren, WF
Citation: R. Walser et Wf. Van Gunsteren, Viscosity dependence of protein dynamics, PROTEINS, 42(3), 2001, pp. 414-421
Authors:
Hamprecht, FA
Achleitner, U
Krismer, AC
Lindner, KH
Wenzel, V
Strohmenger, HU
Thiel, W
van Gunsteren, WF
Amann, A
Citation: Fa. Hamprecht et al., Fibrillation power, an alternative method of ECG spectral analysis for prediction of countershock success in a porcine model of ventricular fibrillation, RESUSCITAT, 50(3), 2001, pp. 287-296
Authors:
Schuler, LD
Walde, P
Luisi, PL
van Gunsteren, WF
Citation: Ld. Schuler et al., Molecular dynamics simulation of n-dodecyl phosphate aggregate structures, EUR BIOPHYS, 30(5), 2001, pp. 330-343
Authors:
Oostenbrink, BC
Pitera, JW
van Lipzig, MMH
Meerman, JHN
van Gunsteren, WF
Citation: Bc. Oostenbrink et al., Simulations of the estrogen receptor ligand-binding domain: Affinity of natural ligands and xenoestrogens. (vol 43, pg 4599, 2000), J MED CHEM, 44(7), 2001, pp. 1124-1124
Authors:
Heinz, TN
van Gunsteren, WF
Hunenberger, PH
Citation: Tn. Heinz et al., Comparison of four methods to compute the dielectric permittivity of liquids from molecular dynamics simulations, J CHEM PHYS, 115(3), 2001, pp. 1125-1136
Authors:
Hamprecht, FA
Peter, C
Daura, X
Thiel, W
van Gunsteren, WF
Citation: Fa. Hamprecht et al., A strategy for analysis of (molecular) equilibrium simulations: Configuration space density estimation, clustering, and visualization, J CHEM PHYS, 114(5), 2001, pp. 2079-2089
Authors:
Chandrasekhar, I
van Gunsteren, WF
Citation: I. Chandrasekhar et Wf. Van Gunsteren, Sensitivity of molecular dynamics simulations of lipids to the size of theester carbon, CURRENT SCI, 81(10), 2001, pp. 1325-1327
Authors:
Walser, R
Hess, B
Mark, AE
van Gunsteren, WF
Citation: R. Walser et al., Further investigation on the validity of Stokes-Einstein behaviour at the molecular level, CHEM P LETT, 334(4-6), 2001, pp. 337-342
Authors:
Pitera, JW
Falta, M
van Gunsteren, WF
Citation: Jw. Pitera et al., Dielectric properties of proteins from simulation: The effects of solvent,ligands, pH, and temperature, BIOPHYS J, 80(6), 2001, pp. 2546-2555
Authors:
Pitera, JW
van Gunsteren, WF
Citation: Jw. Pitera et Wf. Van Gunsteren, The importance of solute-solvent van der Waals interactions with interior atoms of biopolymers, J AM CHEM S, 123(13), 2001, pp. 3163-3164
Authors:
Daura, X
Gademann, K
Schafer, H
Jaun, B
Seebach, D
van Gunsteren, WF
Citation: X. Daura et al., The beta-peptide hairpin in solution: Conformational study of a beta-hexapeptide in methanol by NMR spectroscopy and MD simulation, J AM CHEM S, 123(10), 2001, pp. 2393-2404
Authors:
Billeter, SR
van Gunsteren, WF
Citation: Sr. Billeter et Wf. Van Gunsteren, Computer simulation of proton transfers of small acids in water, J PHYS CH A, 104(15), 2000, pp. 3276-3286
Authors:
Stocker, U
Spiegel, K
van Gunsteren, WF
Citation: U. Stocker et al., On the similarity of properties in solution or in the crystalline state: Amolecular dynamics study of hen lysozyme, J BIOM NMR, 18(1), 2000, pp. 1-12
Authors:
Daura, X
Haaksma, E
van Gunsteren, WF
Citation: X. Daura et al., Factor Xa: Simulation studies with an eye to inhibitor design, J COMPUT A, 14(6), 2000, pp. 507-529
Authors:
Schuler, LD
van Gunsteren, WF
Citation: Ld. Schuler et Wf. Van Gunsteren, On the choice of dihedral angle potential energy functions for n-alkanes, MOL SIMULAT, 25(5), 2000, pp. 301-319
Authors:
Berweger, CD
Thiel, W
van Gunsteren, WF
Citation: Cd. Berweger et al., Molecular-dynamics simulation of the beta domain of metallothionein with asemi-empirical treatment of the metal core, PROTEINS, 41(3), 2000, pp. 299-315
Authors:
Stocker, U
van Gunsteren, WF
Citation: U. Stocker et Wf. Van Gunsteren, Molecular dynamics simulation of hen egg white lysozyme: A test of the GROMOS96 force field against nuclear magnetic resonance data, PROTEINS, 40(1), 2000, pp. 145-153