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2005 Conference Publication Coarse grained simulation of phase transitions of lipid membranesMarrink, SJ and Mark, AE (2005). Coarse grained simulation of phase transitions of lipid membranes. 49th Annual Meeting of the Biopysical-Society, Long Beach Ca, Feb 12-16, 2005. BETHESDA: BIOPHYSICAL SOCIETY. |
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2005 Journal Article Advanced approaches for the characterization of a de novo designed antiparallel coiled coil peptidePagel, K., Seeger, K., Seiwert, B., Villa, A., Mark, A. E., Berger, S. and Koksch, B. (2005). Advanced approaches for the characterization of a de novo designed antiparallel coiled coil peptide. Organic & Biomolecular Chemistry, 3 (7), 1189-1194. doi: 10.1039/b418167k |
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2005 Conference Publication A structural model for low pH mediated viral fusion: The role of histidine protonationKampmann, T., Muller, D. A., Robinson, J., Mark, A., Young, P. R. and Kobe, B. (2005). A structural model for low pH mediated viral fusion: The role of histidine protonation. 3rd Australian Virology Group Meeting, Phillip Island, 9-12 Dec, 2005. |
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2005 Journal Article Comparative study of generalized Born models: Protein dynamicsFan, Hao, Mark, Alan E., Zhu, Jiang and Honig, Barry (2005). Comparative study of generalized Born models: Protein dynamics. Proceedings of The National Academy of Sciences of The United States of America, 102 (19), 6760-6764. doi: 10.1073/pnas.0408857102 |
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2004 Journal Article Molecular View of Hexagonal Phase Formation in Phospholipid MembranesMarrink, S. J. and Mark, A. E. (2004). Molecular View of Hexagonal Phase Formation in Phospholipid Membranes. Biophysical Journal, 87 (6), 3894-3900. doi: 10.1529/biophysj.104.048710 |
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2004 Journal Article A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6Oostenbrink, C., Villa, A., Mark, A. E. and Van Gunsteren, W. F. (2004). A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6. Journal of Computational Chemistry, 25 (13), 1656-1676. doi: 10.1002/jcc.20090 |
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2004 Journal Article Molecular dynamics simulations of hydrophilic pores in lipid bilayersLeontiadou, H., Mark, A. E. and Marrink, S. J. (2004). Molecular dynamics simulations of hydrophilic pores in lipid bilayers. Biophysical Journal, 86 (4), 2156-2164. doi: 10.1016/S0006-3495(04)74275-7 |
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2004 Journal Article Mimicking the action of folding chaperones in molecular dynamics simulations: Application to the refinement of homology-based protein structuresFan, H. and Mark, A. E. (2004). Mimicking the action of folding chaperones in molecular dynamics simulations: Application to the refinement of homology-based protein structures. Protein Science, 13 (4), 992-999. doi: 10.1110/ps.03449904 |
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2004 Journal Article Molecular dynamics simulation of the spontaneous formation of a small DPPC vesicle in water in atomistic detailde Vries, A. H., Mark, A. E. and Marrink, S. J. (2004). Molecular dynamics simulation of the spontaneous formation of a small DPPC vesicle in water in atomistic detail. Journal of The American Chemical Society, 126 (14), 4488-4489. doi: 10.1021/ja0398417 |
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2004 Journal Article The binary mixing behavior of phospholipids in a bilayer: A molecular dynamics studyde Vries, A. H., Mark, A. E. and Marrink, S. J. (2004). The binary mixing behavior of phospholipids in a bilayer: A molecular dynamics study. Journal of Physical Chemistry B, 108 (7), 2454-2463. doi: 10.1021/jp0366926 |
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2004 Journal Article Refinement of homology-based protein structures by molecular dynamics simulation techniquesFan, H. and Mark, A. E. (2004). Refinement of homology-based protein structures by molecular dynamics simulation techniques. Protein Science, 13 (1), 211-220. doi: 10.1110/ps.03381404 |
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2004 Journal Article Photoactivation of the photoactive yellow protein: Why photon absorption triggers a trans-to-cis lsomerization of the chromophore in the proteinGroenhof, G., Bouxin-Cademartory, M., Hess, B., De Visser, S. P., Berendsen, H. J. C., Olivucci, M., Mark, A. E. and Robb, M. A. (2004). Photoactivation of the photoactive yellow protein: Why photon absorption triggers a trans-to-cis lsomerization of the chromophore in the protein. Journal of The American Chemical Society, 126 (13), 4228-4233. doi: 10.1021/ja039557f |
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2004 Journal Article Electrofreezing of confined waterZangi, R. and Mark, A. E. (2004). Electrofreezing of confined water. Journal of Chemical Physics, 120 (15), 7123-7130. doi: 10.1063/1.1687315 |
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2004 Journal Article Coarse grained model for semiquantitative lipid simulationsMarrink, S. J., de Vries, A. H. and Mark, A. E. (2004). Coarse grained model for semiquantitative lipid simulations. Journal of Physical Chemistry B, 108 (2), 750-760. doi: 10.1021/jp036508g |
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2003 Journal Article Monolayer iceZangi, R. and Mark, A. E. (2003). Monolayer ice. Physical Review Letters, 91 (2) 025502, 025502-1-025502-4. doi: 10.1103/PhysRevLett.91.025502 |
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2003 Journal Article Simulation of MscL Gating in a Bilayer under StressColombo, G., Marrink, S. J. and Mark, A. E. (2003). Simulation of MscL Gating in a Bilayer under Stress. Biophysical Journal, 84 (4), 2331-2337. doi: 10.1016/S0006-3495(03)75038-3 |
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2003 Journal Article Understanding binding affinity: A combined isothermal titration calorimetry/molecular dynamics study of the binding of a series of hydrophobically modified benzamidinium chloride inhibitors to trypsinTalhout, R., Villa, A., Mark, A. E. and Engberts, J. B. F. N. (2003). Understanding binding affinity: A combined isothermal titration calorimetry/molecular dynamics study of the binding of a series of hydrophobically modified benzamidinium chloride inhibitors to trypsin. Journal of The American Chemical Society, 125 (35), 10570-10579. doi: 10.1021/ja034676g |
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2003 Journal Article The influence of trifluoromethyl groups on the miscibility of fluorinated alcohols with water: A molecular dynamics simulation study of 1,1,1-trifluoropropan-2-ol in aqueous solutionFioroni, M., Burger, K., Mark, A. E. and Roccatano, D. (2003). The influence of trifluoromethyl groups on the miscibility of fluorinated alcohols with water: A molecular dynamics simulation study of 1,1,1-trifluoropropan-2-ol in aqueous solution. Journal of Physical Chemistry B, 107 (20), 4855-4861. doi: 10.1021/jp026076u |
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2003 Journal Article Molecular dynamics simulation of the formation, structure, and dynamics of small phospholipid vesiclesMarrink, Siewert J. and Mark, Alan E. (2003). Molecular dynamics simulation of the formation, structure, and dynamics of small phospholipid vesicles. Journal of The American Chemical Society, 125 (49), 15233-15242. doi: 10.1021/ja0352092 |
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2003 Journal Article Bilayer ice and alternate liquid phases of confined waterZangi, R. and Mark, A. E. (2003). Bilayer ice and alternate liquid phases of confined water. Journal of Chemical Physics, 119 (3), 1694-1700. doi: 10.1063/1.1580101 |
