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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 |
