Donati, Dr. Luca
Position:
Staff
Room:
4033
Division:
Department:
Research group:
Mail:
donati
zib.de
zib.dePhone:
+49 30 841 85 - 403
Fax:
+49 30 841 85 - 107
Personal website:
Publications
2023
2022
2021
2020
2019
2018
2017
2023 |
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| Luca Donati, Konstantin Fackeldey, Marcus Weber | PLANTS+: Improving Ant Colony Algorithms for Drug Design | 2023 (under review) |
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2022 |
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| Luca Donati, Marcus Weber, Bettina G. Keller | A review of Girsanov Reweighting and of Square Root Approximation for building molecular Markov State Models | Journal of Mathematical Physics, 63(12), pp. 123306-1-123306-21, 2022 |
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| Luca Donati, Marcus Weber | Assessing transition rates as functions of environmental variables | The Journal of Chemical Physics, 157(22), pp. 224103-1-224103-14, 2022 (in press) |
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2021 |
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| Luca Donati, Marcus Weber, Bettina G. Keller | Markov models from the square root approximation of the Fokker–Planck equation: calculating the grid-dependent flux | Journal of Physics: Condensed Matter, 33(11), p. 115902, 2021 (in press) |
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2020 |
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| Stefanie Kieninger, Luca Donati, Bettina G. Keller | Dynamical reweighting methods for Markov models | Current Opinion in Structural Biology, Vol.61, 2020 (in press) |
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2019 |
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| Luca Donati | Reweighting methods for Molecular Dynamics | Doctoral thesis, Freie Universität Berlin, Bettina G Keller, Marcus Weber (Advisors), 2019 |
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2018 |
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| Jannes Quer, Luca Donati, Bettina Keller, Marcus Weber | An automatic adaptive importance sampling algorithm for molecular dynamics in reaction coordinates | SIAM Journal on Scientific Computing, 40(2), pp. A653-A670, 2018 (preprint available as ) |
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| Luca Donati, Martin Heida, Bettina G. Keller, Marcus Weber | Estimation of the infinitesimal generator by square-root approximation | J. Phys.: Condens. Matter, 30(42), pp. 425201-425201, 2018 |
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| Luca Donati, Bettina G. Keller | Girsanov reweighting for metadynamics simulations | The Journal of Chemical Physics, 149(7), p. 072335, 2018 (in press) |
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| Bettina G. Keller, Stevan Aleksić, Luca Donati | Markov State Models in Drug Design | Biomolecular Simulations in Structure‐Based Drug Discovery, Wiley-Interscience, Weinheim, pp. 67-86, 2018, ISBN: 1865-0562 (in press) |
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| Irtaza Hassan, Luca Donati, Till Stensitzki, Bettina G Keller, Karsten Heyne, Petra Imhof | The vibrational spectrum of the hydrated alanine-leucine peptide in the amide region from IR experiments and first principles calculations | Chemical Physics Letters, Vol.698, pp. 227-233, 2018 (in press) |
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2017 |
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| Luca Donati, Carsten Hartmann, Bettina G. Keller | Girsanov reweighting for path ensembles and Markov state models | The Journal of Chemical Physics, 146(24), p. 244112, 2017 (in press) |
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