PublicationsMark

Publications

Pre-2005 publications are available from the Groningen Biomolecular Sciences site

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In press

• Wassenaar, T., Daura, X., Padrós, E. and Mark, A. E. (2008)

Calcium binding to the Purple Membrane: A Molecular Dynamics study. PROTEINS (in press)

• Zhu, J., Fan, H., Xavier, P., Honig, B., Mark, A. E. (2008)

Refining Homology Models by Combining Replica-Exchange Molecular Dynamics and Statistical Potentials PROTEINS (Accepted)

• Cemazar, M., Joshi, A., Daly, N., Mark, A. E. and Craik, D. (2008)

The Structure of a two-disulfide intermediate assists in elucidating the oxidative folding pathway of a cyclic cystine knot protein. Structure (in press)

• Risselada, H.J., Mark, A.E. and Marrink, S.J. (2008)

The application of MFFA boundary potentials in MD simulations of lipid Vesicales. J. of Phys. Chem. B (in press)

2008

• van Gunsteren. W.F., Dolenc, J., and Mark, A.E. (2008)

Molecular simulation as an aid to experimentalists Current Opinion in Structural Biology, 18, 149-153

• Mueller, D.S., Kampmann, T., Yennamalli, R., Young., P.R., Kobe B., Mark, A.E. (2008)

Histidine protonation and the activation of viral fusion proteins Biochemical Society Transactions, 36, 43-45

• Knecht, V., Risselada, H.J., Mark, A.E., and Marrink, S.J. (2008)

Electrophoretic mobility does not always reflect the charge on an oil droplet Journal of Colloid and Interface Science, 318, 477-486.

• Wassenaar, T.A., Quax, W.J. and Mark, A.E. (2008)

The conformation of the extracellular binding domain of Death Receptor 5 in the presence and absence of the activating ligand TRAIL: A molecular dynamics study. Proteins, Structure, Function, and Bioinformatics, 111, 6015-6025.

2007

• Periole, X., Vendruscolo, M, and Mark, A. E. (2007)

Molecular dynamics simulations from putative transition states of alpha-spectrin SH3 domain. Proteins, Structure, Function, and Bioinformatics, 69, 536-550.

• Villa, A., Fan, H., Wassenaar, T.A. and Mark, A. E. (2007)

How sensitive are nanosecond molecular dynamics simulations of proteins to changes in the force field? J. Phys. Chem. B. 111, 6015-6025.

• Leontiadou, H., Mark, A.E. and Marrink, S.J. (2007)

Ion transport across transmembrane pores. Biophys. J. 92, 12, 4209-15.

• Pineiro, A., Banquy, X., Perez-Casas, S., Tovar, E., Garcia, A., Villa, A., Amigo, A., Mark, A.E. and Costas, M. (2007)

On the Characterization of Host-Guest Complexes: Surface Tension, Calorimetry, and Molecular Dynamics of Cyclodextrins with a Non-ionic Surfactant. J. Phys. Chem. B. 111, 4383-92.

• Chipot, C., Mark, A.E., Pande, V.S. and Simonson, T. (2007)

Applications of Free Energy Calculations to Chemistry and Biology. In: Free Energy Calculations Theory and Applications in Chemistry and Biology. (Chipot, C.; Pohorille, A. Eds.) Springer. pp. 463-492

• Periole, X. and Mark, A. E. (2007)

Convergence and sampling efficiency in replica exchange simulations of peptide folding in explicit solvent J. Chem. Phys. 126, 014903.

2006

• Kampmann, T., Mueller, D. S., Mark, A. E., Young, P. R. and Kobe, B. (2006)

The role of histidine residues in low-pH-mediated viral membrane fusion. Structure. 14, 1481-7.

• Siwko, M. E., Marrink, S. J., de Vries, A. H., Kozubek, A., Schoot Uiterkamp, A. J. and Mark A. E. (2006)

Does isoprene protect plant membranes from thermal shock? A molecular dynamics study. Biochim Biophys Acta. 1768, 198-206.

• Leontiadou, H., Mark, A .E. and Marrink, S.J. (2006)

Antimicrobial peptides in action. J. Am. Chem. Soc. 128, 12156-12161.

• Fan, H., Wang, X. Q., Zhu, J., Robillard, G. T. and Mark, A. E. (2006)

Molecular dynamics simulations of the hydrophobin SC3 at a hydrophobic/hydrophilic interface . Protens-Structure and Bioinformatics, 64, 863-873.

• Fan, H. and Mark A. E. (2006)

Mimicking the action of GroEL in molecular dynamics simulations: application to the refinement of protein structures. Protein Sci. 15, 441-8.

• Knecht, V., Mark, A. E. and Marrink, S. J. (2006)

Phase behavior of a phospholipid/fatty acid/water mixture studied in atomic detail. J. Amer. Chem. Soc. 128, 2030-2034.

• Villa, A., Mark, A. E., Saracino, G. A. A., Cosentino, U., Pitea, D., Moro, G. and Salmona, M. (2006)

Conformational polymorphism of the PrP106-126 peptide in different environments: A Molecular dynamics study. J. Phys. Chem. B. 110, 1423-1428.

• Wassenaar, T. A. and Mark, A. E. (2006)

The effect of box shape on the dynamic properties of proteins simulated under periodic boundary conditions. J. Comp. Chem. 27, 316-325.

2005

• Pinero, A., Villa, A., Vagt, T., Koksch, B. and Mark, A. E. (2005)

A molecular dynamics study of the formation, stability, and oligomerization state of two designed coiled coils: Possibilities and limitations. Biophys. J. 89, 3701-3713 2005.

• van der Spoel, D., Lindahl, E., Hess, B., Groenhof, G., Mark, A. E. and Berendsen, H. J. C., (2005)

GROMACS: Fast, flexible, and free. J. Comp. Chem. 26, 1701-1718.

• Marrink, S. J., Risselada, J. and Mark, A. E. (2005)

Simulation of gel phase formation and melting in lipid bilayers using a coarse grained model. Chem. Phys. Lipids. 135, 223-244.

• Fan, H., Mark, A. E., Zhu, J. and Honig, B. (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.

• de Vries, A. H., Yefimov, S., Mark, A. E. and Marrink, S. J. (2005)

Molecular structure of the lecithin ripple phase. Proceedings of the National Academy of Sciences of the United States of America. 102, 5392-5396.

• van den Bosch, M., Swart, M., Snijders, J. G., Berendsen, H.J.C., Mark, A. E., Oostenbrink, C., van Gunsteren, W. F. and Canters, G. W. (2005)

Calculation of the redox potential of the protein azurin and some mutants. Chembiochem. 6, 738-746.

• Pagel, 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. Org. Biomol. Chem. 3, 1189-1194.

• Knecht, V., Mueller, M., Bonn, M., Marrink, S. J. and Mark, A. E. (2005)

Simulation studies of pore and domain formation in a phospholipid monolayer. J. Chem. Phys. 122, 024704 1-9.

• Soto, P., Cladera, J., Mark, A. E. and Daura, X. (2005)

Stability of SIV gp32 fusion peptide single layer protofibrils as monitored by molecular dynamics simulations. Angew. Chem. Int. Ed. Engl. 17, 1089-1091.

• Kovalskyy, D., Dubyna, V., Kanibolotsky, D., Mark, A. E. and Kornelyuk, A. (2005)

A molecular dynamics study of the structural stability of HIV-1 protease under physiological conditions: The role of Na+ions in stabilizing the active site. Proteins: Structure, Function, and Genetics. 58, 450-458.

• Donnini, S., Mark, A. E., Juffer, A. H. and Villa, A. (2005)

Incorporating the effect of ionic strength in free energy calculations using explicit ions. J. Comp. Chem. 26, 115-122.