Publications
2024
Augmented ant colony algorithm for virtual drug discovery
Journal of Mathematical Chemistry, Vol.62, pp. 367-385, 2024
Luca Donati, Konstantin Fackeldey, Marcus Weber
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Donati, Luca, Dr.
DOI
Tensor-SqRA: Modeling the transition rates of interacting molecular systems in terms of potential energies
Journal of Chemical Physics, Vol.160, p. 104112, 2024
Alexander Sikorski, Amir Niknejad, Marcus Weber, Luca Donati
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arXiv
DOI
Donati, Luca, Dr.
arXiv
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The Kramers turnover in terms of a macro-state projection on phase space
Molecular Physics, p. e2356748, 2024 (epub ahead of print)
Luca Donati, Christof Schütte, Marcus Weber
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Donati, Luca, Dr.
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2023
Accuracy of reaction coordinate based rate theories for modelling chemical reactions: insights from the thermal isomerization in retinal
Submitted to The Journal of Physical Chemistry A, 2023 (under review)
Simon Ghysbrecht, Luca Donati, Bettina G. Keller
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arXiv
Donati, Luca, Dr.
arXiv
Efficient Estimation of Transition Rates as Functions of pH
Proceedings in Applied Mathematics & Mechanics, Vol.23, 2023 (epub ahead of print)
Luca Donati, Marcus Weber
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arXiv
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Donati, Luca, Dr.
arXiv
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2022
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
Luca Donati, Marcus Weber, Bettina G. Keller
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Donati, Luca, Dr.
DOI
Assessing transition rates as functions of environmental variables
The Journal of Chemical Physics, 157(22), pp. 224103-1-224103-14, 2022
Luca Donati, Marcus Weber
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DOI
Donati, Luca, Dr.
DOI
2021
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
Luca Donati, Marcus Weber, Bettina G. Keller
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Donati, Luca, Dr.
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2020
Dynamical reweighting methods for Markov models
Current Opinion in Structural Biology, Vol.61, pp. 124-131, 2020
Stefanie Kieninger, Luca Donati, Bettina G. Keller
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Donati, Luca, Dr.
DOI
2019
Reweighting methods for Molecular Dynamics
Doctoral thesis, Freie Universität Berlin, Bettina G Keller, Marcus Weber (Advisors), 2019
Luca Donati
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URN
Donati, Luca, Dr.
DOI
URN
2018
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 )
Jannes Quer, Luca Donati, Bettina Keller, Marcus Weber
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Donati, Luca, Dr.
DOI
Estimation of the infinitesimal generator by square-root approximation
J. Phys.: Condens. Matter, 30(42), pp. 425201-425201, 2018
Luca Donati, Martin Heida, Bettina G. Keller, Marcus Weber
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Donati, Luca, Dr.
DOI
Girsanov reweighting for metadynamics simulations
The Journal of Chemical Physics, 149(7), p. 072335, 2018 (in press)
Luca Donati, Bettina G. Keller
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Donati, Luca, Dr.
DOI
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)
Bettina G. Keller, Stevan Aleksić, Luca Donati
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DOI
Donati, Luca, Dr.
DOI
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)
Irtaza Hassan, Luca Donati, Till Stensitzki, Bettina G Keller, Karsten Heyne, Petra Imhof
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Donati, Luca, Dr.
DOI
2017
Girsanov reweighting for path ensembles and Markov state models
The Journal of Chemical Physics, 146(24), p. 244112, 2017 (in press)
Luca Donati, Carsten Hartmann, Bettina G. Keller
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DOI
Donati, Luca, Dr.
DOI