Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Michelarakis N"'
Autor:
Roessner R; Molecular Biomechanics Group, Heidelberg Institute for Theoretical Studies, Heidelberg, Germany., Michelarakis N; Molecular Biomechanics Group, Heidelberg Institute for Theoretical Studies, Heidelberg, Germany., Gräter F; Molecular Biomechanics Group, Heidelberg Institute for Theoretical Studies, Heidelberg, Germany.; Interdisciplinary Center for Scientific Computing, Heidelberg University, Heidelberg, Germany., Aponte-Santamaría C; Molecular Biomechanics Group, Heidelberg Institute for Theoretical Studies, Heidelberg, Germany.
Publikováno v:
PLoS computational biology [PLoS Comput Biol] 2023 Dec 20; Vol. 19 (12), pp. e1011726. Date of Electronic Publication: 2023 Dec 20 (Print Publication: 2023).
Towards dynamic pharmacophore models through the use of coarse grained molecular dynamic simulations
Autor:
Michelarakis, N
Computer aided drug design (CADD) plays a crucial role in the drug discovery pipeline e.g. in virtual screening of chemical databases, de novo drug design, and lead optimization. Due to the increased numbers of protein structures elucidated, structur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1064::56cccd43ef376edfd9cb2a3bbefdeced
https://ora.ox.ac.uk/objects/uuid:061f2375-4769-4d0c-ad2f-ef8f3077f991
https://ora.ox.ac.uk/objects/uuid:061f2375-4769-4d0c-ad2f-ef8f3077f991
Autor:
Brosz M; Heidelberg Institute for Theoretical Studies, Am Schlosswolfsbrunnenweg 35, 69118 Heidelberg, Germany. frauke.graeter@h-its.org.; Interdisciplinary Center for Scientific Computing, Heidelberg University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Michelarakis N; Heidelberg Institute for Theoretical Studies, Am Schlosswolfsbrunnenweg 35, 69118 Heidelberg, Germany. frauke.graeter@h-its.org., Bunz UHF; Institute of Organic Chemistry, Heidelberg University, Im Neuenheimer Feld 270, 69120 Heidelberg, Germany., Aponte-Santamaría C; Heidelberg Institute for Theoretical Studies, Am Schlosswolfsbrunnenweg 35, 69118 Heidelberg, Germany. frauke.graeter@h-its.org., Gräter F; Heidelberg Institute for Theoretical Studies, Am Schlosswolfsbrunnenweg 35, 69118 Heidelberg, Germany. frauke.graeter@h-its.org.; Interdisciplinary Center for Scientific Computing, Heidelberg University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.
Publikováno v:
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2022 May 04; Vol. 24 (17), pp. 9998-10010. Date of Electronic Publication: 2022 May 04.
Autor:
Michelarakis N; Molecular Biomechanics Group, Heidelberg Institute for Theoretical Studies, Schloss-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany., Franz F; Molecular Biomechanics Group, Heidelberg Institute for Theoretical Studies, Schloss-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany., Gkagkas K; Toyota Motor Europe, Technical Center, Toyota Motor Europe NVSA, Zavente, Belgium., Gräter F; Molecular Biomechanics Group, Heidelberg Institute for Theoretical Studies, Schloss-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany.; Interdisciplinary Center for Scientific Computing, Heidelberg University, INF 205, 69120 Heidelberg, Germany.
Publikováno v:
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2021 Nov 24; Vol. 23 (45), pp. 25901-25910. Date of Electronic Publication: 2021 Nov 24.
Autor:
Marrink, Siewert J., Monticelli, Luca, Melo, Manuel N., Alessandri, Riccardo, Tieleman, D. Peter, Souza, Paulo C. T.
Publikováno v:
WIREs: Computational Molecular Science; Jan/Feb2023, Vol. 13 Issue 1, p1-42, 42p