Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Alexander Spinn"'
Publikováno v:
Journal of Chemical Theory and Computation
For more than half a century computer simulations were developed and employed to study ensemble properties of a wide variety of atomic and molecular systems with tremendous success. Nowadays, a selection of force-fields is available that describe the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::80250b31726968d3f1d1b4e910c02922
https://doi.org/10.1021/acs.jctc.0c00204
https://doi.org/10.1021/acs.jctc.0c00204
Autor:
Ursula Kahler, Birgit J. Waldner, Maren Podewitz, Alexander Spinn, Klaus R. Liedl, Gabriele Cruciani, Johannes Kraml, Julian E. Fuchs, Michael Schauperl
Publikováno v:
Journal of Molecular Recognition
Serine proteases of the Chymotrypsin family are structurally very similar but have very different substrate preferences. This study investigates a set of 9 different proteases of this family comprising proteases that prefer substrates containing posi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3d31b53ab5c69300a29b0c50d1eea03c
http://hdl.handle.net/11391/1446059
http://hdl.handle.net/11391/1446059
Autor:
Tristan Bereau, Klaus R. Liedl, Markus Meuwly, Peter Gedeck, Alexander Spinn, Christian Kramer
Publikováno v:
Journal of chemical information and modeling. 53(12)
The description of molecular systems using multipolar electrostatics calls for automated methods to fit the necessary parameters. In this paper, we describe an open-source software package that allows fitting atomic multipoles (MTPs) from the ab init
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2563b05c5a63fe15bc34ff71ba1d54a9
https://pubmed.ncbi.nlm.nih.gov/24303949
https://pubmed.ncbi.nlm.nih.gov/24303949