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1995 Journal Article Comparison of Md Simulations and Nmr Experiments for Hen Lysozyme - Analysis of Local Fluctuations, Cooperative Motions, and Global ChangesSmith, LJ, Mark, AE, Dobson, CM and Vangunsteren, WF (1995). Comparison of Md Simulations and Nmr Experiments for Hen Lysozyme - Analysis of Local Fluctuations, Cooperative Motions, and Global Changes. Biochemistry, 34 (34), 10918-10931. doi: 10.1021/bi00034a026 |
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1995 Journal Article The effect of environment on the stability of an integral membrane helix: molecular dynamics simulations of surfactant protein C in chloroform, methanol and waterKovacs, Helena, Mark, Alan E., Johansson, Jan and Vangunsteren, Wilfred F. van (1995). The effect of environment on the stability of an integral membrane helix: molecular dynamics simulations of surfactant protein C in chloroform, methanol and water. Journal of Molecular Biology, 247 (4), 808-822. doi: 10.1016/S0022-2836(05)80156-1 |
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1995 Journal Article Investigation of Protein Unfolding and Stability by Computer-SimulationVangunsteren, WF, Hunenberger, PH, Kovacs, H, Mark, AE and Schiffer, CA (1995). Investigation of Protein Unfolding and Stability by Computer-Simulation. Philosophical Transactions of the Royal Society of London Series B-Biological Sciences, 348 (1323), 49-59. doi: 10.1098/rstb.1995.0045 |
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1995 Journal Article Rapid non-empirical approaches for estimating relative binding free energiesMark, AE, Xu, YW, Liu, HY and vanGunsteren, WF (1995). Rapid non-empirical approaches for estimating relative binding free energies. Acta Biochimica Polonica, 42 (4), 525-535. |
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1995 Journal Article Fluctuation and cross-correlation analysis of protein motions observed in nanosecond molecular dynamics simulationsHunenberger, PH, Mark, AE and Vangunsteren, WF (1995). Fluctuation and cross-correlation analysis of protein motions observed in nanosecond molecular dynamics simulations. Journal of Molecular Biology, 252 (4), 492-503. doi: 10.1006/jmbi.1995.0514 |
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1995 Journal Article Computational approaches to study protein unfolding: Hen egg white lysozyme as a case studyHunenberger, PH, Mark, AE and Vangunsteren, WF (1995). Computational approaches to study protein unfolding: Hen egg white lysozyme as a case study. Proteins: Structure, Function and Genetics, 21 (3), 196-213. doi: 10.1002/prot.340210303 |
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1994 Journal Article Fundamentals of Drug Design From a Biophysical ViewpointVangunsteren, WF, King, PM and Mark, AE (1994). Fundamentals of Drug Design From a Biophysical Viewpoint. Quarterly Reviews of Biophysics, 27 (4), 435-481. doi: 10.1017/S0033583500003103 |
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1994 Journal Article Decomposition of the Free-Energy of a System in Terms of Specific Interactions - Implications for Theoretical and Experimental StudiesMark, AE and Vangunsteren, WF (1994). Decomposition of the Free-Energy of a System in Terms of Specific Interactions - Implications for Theoretical and Experimental Studies. Journal of Molecular Biology, 240 (2), 167-176. doi: 10.1006/jmbi.1994.1430 |
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1994 Journal Article Convergence Properties of Free-Energy Calculations - Alpha-Cyclodextrin Complexes as a Case-StudyMark, AE, Vanhelden, SP, Smith, PE, Janssen, Lhm and Vangunsteren, WF (1994). Convergence Properties of Free-Energy Calculations - Alpha-Cyclodextrin Complexes as a Case-Study. Journal of the American Chemical Society, 116 (14), 6293-6302. doi: 10.1021/ja00093a032 |
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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 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 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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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 |
