First name
J.
Last name
Apostolakis
Ferrara, P., Apostolakis, J., & Caflisch, A. (2002). Evaluation of a fast implicit solvent model for molecular dynamics simulations. Proteins: Structure, Function, and Bioinformatics, 46(1), 24-33. https://doi.org/10.1002/prot.10001 (Original work published)
Scarsi, M., Apostolakis, J., & Caflisch, A. (1997). Continuum electrostatic energies of macromolecules in aqueous solutions. The Journal of Physical Chemistry A, 101(43), 8098-8106. https://doi.org/10.1021/jp9714227
Ferrara, P., Apostolakis, J., & Caflisch, A. (2000). Targeted molecular dynamics simulations of protein unfolding. The Journal of Physical Chemistry B, 104(18), 4511-4518. https://doi.org/10.1021/jp9943878
Ferrara, P., Apostolakis, J., & Caflisch, A. (2000). Thermodynamics and kinetics of folding of two model peptides investigated by molecular dynamics simulations. The Journal of Physical Chemistry B, 104(20), 5000-5010. https://doi.org/10.1021/jp994157t
Ferrara, P., Apostolakis, J., & Caflisch, A. (2000). Computer simulations of protein folding by targeted molecular dynamics. Proteins: Structure, Function, and Bioinformatics, 39(3), 252-260. https://doi.org/10.1002/(SICI)1097-0134(20000515)39:3<252::AID-PROT80>3.0.CO;2-3 (Original work published)
Apostolakis, J., Ferrara, P., & Caflisch, A. (1999). Calculation of conformational transitions and barriers in solvated systems: Application to the alanine dipeptide in water. The Journal of Chemical Physics, 110(4), 2099-2108. https://doi.org/doi:10.1063/1.477819
Apostolakis, J., & Caflisch, A. (1999). Computational ligand design. Combinatorial Chemistry & High Throughput Screening, 2(2), 91-104. (Original work published 1999)
Majeux, N., Scarsi, M., Apostolakis, J., Ehrhardt, C., & Caflisch, A. (1999). Exhaustive docking of molecular fragments with electrostatic solvation. Proteins: Structure, Function, and Bioinformatics, 37(1), 88-105. (Original work published)
Apostolakis, J., Plückthun, A., & Caflisch, A. (1998). Docking small ligands in flexible binding sites. Journal of Computational Chemistry, 19(1), 21–37. https://doi.org/10.1002/(SICI)1096-987X(19980115)19:1<21::AID-JCC2>3.0.CO;2-0
Scarsi, M., Apostolakis, J., & Caflisch, A. (1998). Comparison of a GB solvation model with explicit solvent simulations: Potentials of mean force and conformational preferences of alanine dipeptide and 1,2-dichloroethane. The Journal of Physical Chemistry B, 102(18), 3637-3641. https://doi.org/10.1021/jp980506s