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Oostenbrink, 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 355   1097 Cited 1129 times in Scopus1129 0
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. Organic & Biomolecular Chemistry, 3 7: 1189-1194. doi:10.1039/b418167k 83   20 Cited 20 times in Scopus20 0
Pineiro, 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. Biophysical Journal, 89 6: 3701-3713. doi:10.1529/biophysj.104.055590 111   18 Cited 19 times in Scopus19 0
Villa, A. and Mark, A. E. (2002) Calculation of the free energy of solvation for neutral analogs of amino acid side chains. Journal of Computational Chemistry, 23 5: 548-553. doi:10.1002/jcc.10052 130   90 Cited 94 times in Scopus94 0
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. Journal of Physical Chemistry B, 110 3: 1423-1428. doi:10.1021/jp052722o 118   23 Cited 23 times in Scopus23 0
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. Journal of Computational Chemistry, 26 2: 115-122. doi:10.1002/jcc.20156 104   26 Cited 27 times in Scopus27 0
Villa, A., Zangi, R., Pieffet, G. and Mark, A. E. (2003) Sampling and convergence in free energy calculations of protein-ligand interactions: The binding of triphenoxypyridine derivatives to factor Xa and trypsin. Journal of Computer-aided Molecular Design, 17 10: 673-686. doi:10.1023/B:JCAM.0000017374.53591.32 84   15 Cited 16 times in Scopus16 0
Talhout, 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 188   56 Cited 57 times in Scopus57 0