2023
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Luca Donati, Konstantin Fackeldey, Marcus Weber |
Augmented ant colony algorithm for virtual drug discovery
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Journal of Mathematical Chemistry, 2023 (epub ahead of print) |
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DOI
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Luca Donati, Marcus Weber |
Efficient Estimation of Transition Rates as Functions of pH
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Proceedings in Applied Mathematics & Mechanics, 2023 (epub ahead of print) |
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arXiv
DOI
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Alexander Sikorski, Amir Niknejad, Marcus Weber, Luca Donati |
Tensor-SqRA: Modeling the Transition Rates of Interacting Molecular Systems in terms of Potential Energies
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Journal of Chemical Physics, 2023 (under review) |
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arXiv
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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
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Journal of Mathematical Physics, 63(12), pp. 123306-1-123306-21, 2022 |
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DOI
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Luca Donati, Marcus Weber |
Assessing transition rates as functions of environmental variables
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The Journal of Chemical Physics, 157(22), pp. 224103-1-224103-14, 2022 |
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DOI
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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
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Journal of Physics: Condensed Matter, 33(11), p. 115902, 2021 |
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DOI
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2020
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Stefanie Kieninger, Luca Donati, Bettina G. Keller |
Dynamical reweighting methods for Markov models
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Current Opinion in Structural Biology, Vol.61, pp. 124-131, 2020 |
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2019
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Luca Donati
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Reweighting methods for Molecular Dynamics
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Doctoral thesis, Freie Universität Berlin, Bettina G Keller, Marcus Weber (Advisors), 2019 |
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URN
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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
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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
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J. Phys.: Condens. Matter, 30(42), pp. 425201-425201, 2018 |
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DOI
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Luca Donati, Bettina G. Keller |
Girsanov reweighting for metadynamics simulations
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The Journal of Chemical Physics, 149(7), p. 072335, 2018 (in press) |
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DOI
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Bettina G. Keller, Stevan Aleksić, Luca Donati |
Markov State Models in Drug Design
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Biomolecular Simulations in Structure‐Based Drug Discovery, Wiley-Interscience, Weinheim, pp. 67-86, 2018, ISBN: 1865-0562 (in press) |
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DOI
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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
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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
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The Journal of Chemical Physics, 146(24), p. 244112, 2017 (in press) |
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