Biblio

Found 14 results
Filters: Author is Karplus, M.  [Clear All Filters]
2024
Hwang W., Austin S.L, Blondel A., Boittier E.D, Boresch S., Buck M., Buckner J., Caflisch A., Chang H., Cheng X. et al..  2024.  CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.. The Journal of Physical Chemistry B. X
2013
Kalgin I.V, Caflisch A., Chekmarev S.F, Karplus M..  2013.  New insights into the folding of a β-sheet miniprotein in a reduced space of collective hydrogen bond variables: Application to a hydrodynamic analysis of the folding flow. The Journal of Physical Chemistry B. 117(20):6092-6105.
2009
Brooks B.R, Brooks III C.L, Mackerell A.D, Nilsson L., Petrella R.J, Roux B., Won Y., Archontis G., Bartels C., Boresch S. et al..  2009.  CHARMM: The biomolecular simulation program. Journal of Computational Chemistry. 30(10):1545-1614.
2008
Krivov S.V, Muff S., Caflisch A., Karplus M..  2008.  One-dimensional barrier-preserving free-energy projections of a beta-sheet miniprotein: New insights into the folding process. The Journal of Physical Chemistry B. 112(29):8701-8714.
2001
Paci E., Caflisch A., Plückthun A., Karplus M..  2001.  Forces and energetics of hapten-antibody dissociation: A biased molecular dynamics simulation study. Journal of Molecular Biology. 314(3):589-605.
2000
Caflisch A., Schramm H.J, Karplus M..  2000.  Design of dimerization inhibitors of HIV-1 aspartic proteinase: A computer-based combinatorial approach. Journal of Computer-Aided Molecular Design. 14(2):161-179.
1999
Caflisch A., Karplus M..  1999.  Structural details of urea binding to barnase: A molecular dynamics analysis. Structure. 7(5):477-488.
1997
Caflisch A., Fischer S., Karplus M..  1997.  Docking by Monte Carlo minimization with a solvation correction: Application to an FKBP—substrate complex. Journal of Computational Chemistry. 18(6):723–743.
1995
Caflisch A., Karplus M..  1995.  Acid and thermal denaturation of barnase investigated by molecular dynamics simulations.. Journal of Molecular Biology. 252(5):672-708.
Caflisch A., Karplus M..  1995.  Computational combinatorial chemistry for de novo ligand design: Review and assessment. Perspectives in Drug Discovery and Design. 3(1):51-84.
Karplus M., Caflisch A., Săli A., Shakhnovich E..  1995.  Protein dynamics: From the native to the unfolded state and back again. Modelling of Biomolecular Structures and Mechanisms. :69-84.
1994
Caflisch A., Karplus M..  1994.  Molecular dynamics simulation of protein denaturation: solvation of the hydrophobic cores and secondary structure of barnase. Proceedings of the National Academy of Sciences of the United States of America. 91(5):1746-1750.
Caflisch A., Karplus M..  1994.  Molecular dynamics studies of protein and peptide folding and unfolding. The Protein Folding Problem and Tertiary Structure Prediction. :193-230.
1993
Caflisch A., Miranker A., Karplus M..  1993.  Multiple copy simultaneous search and construction of ligands in binding sites: Application to inhibitors of HIV-1 aspartic proteinase. Journal of Medicinal Chemistry. 36(15):2142-2167.