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1994 Journal Article Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulationsBeutler, TC, Mark, AE, Vanschaik, RC, Gerber, PR and Vangunsteren, WF (1994). Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations. Chemical Physics Letters, 222 (6), 529-539. doi: 10.1016/0009-2614(94)00397-1 |
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1994 Journal Article Investigation of shape variations in the antibody binding site by molecular dynamics computer simulationDelacruz, X, Mark, AE, Tormo, J, Fita, I and Vangunsteren, WF (1994). Investigation of shape variations in the antibody binding site by molecular dynamics computer simulation. Journal of Molecular Biology, 236 (4), 1186-1195. doi: 10.1016/0022-2836(94)90020-5 |
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1993 Journal Article Can the Stability of Protein Mutants Be Predicted by Free-Energy CalculationsYunyu, S, Mark, AE, Wang, CX, Huang, FH, Berendsen, Hjc and Vangunsteren, WF (1993). Can the Stability of Protein Mutants Be Predicted by Free-Energy Calculations. Protein Engineering, 6 (3), 289-295. doi: 10.1093/protein/6.3.289 |
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1993 Journal Article Dielectric-Properties of Trypsin-Inhibitor and Lysozyme Calculated From Molecular-Dynamics SimulationsSmith, PE, Brunne, RM, Mark, AE and Vangunsteren, WF (1993). Dielectric-Properties of Trypsin-Inhibitor and Lysozyme Calculated From Molecular-Dynamics Simulations. Journal of Physical Chemistry, 97 (9), 2009-2014. doi: 10.1021/j100111a046 |
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1993 Journal Article An approximate but efficient method to calculate free energy trends by computer simulation: Application to dihydrofolate reductase-inhibitor complexesGerber, PR, Mark, AE and Vangunsteren, WF (1993). An approximate but efficient method to calculate free energy trends by computer simulation: Application to dihydrofolate reductase-inhibitor complexes. Journal of Computer-Aided Molecular Design, 7 (3), 305-323. doi: 10.1007/BF00125505 |
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1993 Journal Article Solvent-dependent conformation and hydrogen-bonding capacity of cyclosporin A: Evidence from partition coefficients and molecular dynamics simulationsEltayar, N, Mark, AE, Vallat, P, Brunne, RM, Testa, B and Vangunsteren, WF (1993). Solvent-dependent conformation and hydrogen-bonding capacity of cyclosporin A: Evidence from partition coefficients and molecular dynamics simulations. Journal of Medicinal Chemistry, 36 (24), 3757-3764. doi: 10.1021/jm00076a002 |
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1992 Journal Article Prediction of the activity and stability effects of site-directed mutagenesis on a protein coreVangunsteren, WF and Mark, AE (1992). Prediction of the activity and stability effects of site-directed mutagenesis on a protein core. Journal of Molecular Biology, 227 (2), 389-395. doi: 10.1016/0022-2836(92)90895-Q |
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1992 Journal Article Simulation of the Thermal-Denaturation of Hen Egg-White Lysozyme - Trapping the Molten Globule StateMark, AE and Vangunsteren, WF (1992). Simulation of the Thermal-Denaturation of Hen Egg-White Lysozyme - Trapping the Molten Globule State. Biochemistry, 31 (34), 7745-7748. doi: 10.1021/bi00149a001 |
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1992 Journal Article On the Interpretation of Biochemical Data by Molecular-Dynamics Computer-SimulationVangunsteren, WF and Mark, AE (1992). On the Interpretation of Biochemical Data by Molecular-Dynamics Computer-Simulation. European Journal of Biochemistry, 204 (3), 947-961. |
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1992 Journal Article Construction and Molecular-Dynamics Simulation of Calmodulin in the Extended and in a Bent ConformationVorherr, T, Kessler, O, Mark, A and Carafoli, E (1992). Construction and Molecular-Dynamics Simulation of Calmodulin in the Extended and in a Bent Conformation. European Journal of Biochemistry, 204 (2), 931-937. doi: 10.1111/j.1432-1033.1992.tb16714.x |
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1992 Conference Publication Computer-Simulation of Biomolecules - Comparison with Experimental-DataVangunsteren, WF, Brunne, RM, Mark, AE and Vanhelden, SP (1992). Computer-Simulation of Biomolecules - Comparison with Experimental-Data. Nato Advanced Research Workshop On the Role of Computational Models and Theories in Biotechnology, Sant Feliu Guixols Spain, Jun 13-19, 1991. DORDRECHT: KLUWER ACADEMIC PUBL. |
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1992 Conference Publication Molecular-Dynamics and Free-Energy Perturbation Calculations On Complexes of Alpha-Cyclodextrins with P-Substituted Phenols, a Comparison Between Experiment and SimulationVanhelden, SP, Vaneijck, BP, Mark, AE, Vangunsteren, WF and Janssen, Lhm (1992). Molecular-Dynamics and Free-Energy Perturbation Calculations On Complexes of Alpha-Cyclodextrins with P-Substituted Phenols, a Comparison Between Experiment and Simulation. 6Th International Symp On Cyclodextrins, Chicago Il, Apr 21-24, 1992. PARIS: EDITIONS DE SANTE. |
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1991 Journal Article Conformational Flexibility of Aqueous Monomeric and Dimeric Insulin - a Molecular-Dynamics StudyMark, AE, Berendsen, Hjc and Vangunsteren, WF (1991). Conformational Flexibility of Aqueous Monomeric and Dimeric Insulin - a Molecular-Dynamics Study. Biochemistry, 30 (45), 10866-10872. doi: 10.1021/bi00109a009 |
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1991 Journal Article Calculation of Relative Free-Energy Via Indirect PathwaysMark, AE, Vangunsteren, WF and Berendsen, Hjc (1991). Calculation of Relative Free-Energy Via Indirect Pathways. Journal of Chemical Physics, 94 (5), 3808-3816. doi: 10.1063/1.459753 |
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1990 Journal Article The Reversible Cross-Linking of Receptors by Ligands - Theory for the Prediction of Binding ResponsesMark, AE, Nichol, LW and Jeffrey, PD (1990). The Reversible Cross-Linking of Receptors by Ligands - Theory for the Prediction of Binding Responses. Biochemistry International, 22 (4), 685-697. |
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1990 Journal Article The self-association of zinc-free bovine insulin four model patterns and their significanceMark, AE and Jeffrey, PD (1990). The self-association of zinc-free bovine insulin four model patterns and their significance. Biological Chemistry Hoppe-Seyler, 371 (2), 1165-1174. doi: 10.1515/bchm3.1990.371.2.1165 |
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1988 Journal Article The binding of an indefinitely associating ligand to acceptor: Consideration of monovalent ligand species binding to a multivalent acceptorMark, AE, Jeffrey, PD and Nichol, LW (1988). The binding of an indefinitely associating ligand to acceptor: Consideration of monovalent ligand species binding to a multivalent acceptor. Journal of Theoretical Biology, 131 (2), 137-149. doi: 10.1016/S0022-5193(88)80231-5 |
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1987 Journal Article The self-association of zinc-free bovine insulin. A single model based on interactions in the crystal that describes the association pattern in solution at pH 2, 7 and 10Mark, AE, Nichol, LW and Jeffrey, PD (1987). The self-association of zinc-free bovine insulin. A single model based on interactions in the crystal that describes the association pattern in solution at pH 2, 7 and 10. Biophysical Chemistry, 27 (2), 103-117. doi: 10.1016/0301-4622(87)80051-0 |
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1984 Journal Article Interaction of Analogs of Nicotinamide Adenine-Dinucleotide Phosphate with Dihydrofolate-Reductase From Escherichia-ColiStone, SR, Mark, A and Morrison, JF (1984). Interaction of Analogs of Nicotinamide Adenine-Dinucleotide Phosphate with Dihydrofolate-Reductase From Escherichia-Coli. Biochemistry, 23 (19), 4340-4346. doi: 10.1021/bi00314a014 |
