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Luca Donati
Luca Donati
Postdoctoral researcher, Zuse Institute Berlin
Verified email at zib.de
Title
Cited by
Cited by
Year
Girsanov reweighting for metadynamics simulations
L Donati, BG Keller
The Journal of chemical physics 149 (7), 2018
602018
Girsanov reweighting for path ensembles and Markov state models
L Donati, C Hartmann, BG Keller
The Journal of chemical physics 146 (24), 2017
552017
Dynamical reweighting methods for Markov models
S Kieninger, L Donati, BG Keller
Current opinion in structural biology 61, 124-131, 2020
312020
Estimation of the infinitesimal generator by square-root approximation
L Donati, M Heida, BG Keller, M Weber
Journal of Physics: Condensed Matter 30 (42), 425201, 2018
312018
Markov models from the Square Root Approximation of the Fokker-Planck equation: calculating the grid-dependent flux
L Donati, M Weber, BG Keller
https://iopscience.iop.org/article/10.1088/1361-648X/abd5f7/meta, 2020
182020
An automatic adaptive importance sampling algorithm for molecular dynamics in reaction coordinates
J Quer, L Donati, BG Keller, M Weber
SIAM Journal on Scientific Computing 40 (2), A653-A670, 2018
172018
A review of Girsanov reweighting and of square root approximation for building molecular Markov state models
L Donati, M Weber, BG Keller
Journal of Mathematical Physics 63 (12), 2022
112022
The vibrational spectrum of the hydrated alanine-leucine peptide in the amide region from IR experiments and first principles calculations
I Hassan, L Donati, T Stensitzki, BG Keller, K Heyne, P Imhof
Chemical Physics Letters 698, 227-233, 2018
92018
Markov state models in drug design
BG Keller, S Aleksic, L Donati
Biomolecular simulations in structure-based drug discovery, 67, 2019
72019
Assessing transition rates as functions of environmental variables
L Donati, M Weber
The Journal of Chemical Physics 157 (22), 2022
42022
The Kramers turnover in terms of a macro-state projection on phase space
L Donati, C Schutte, M Weber
https://arxiv.org/abs/2402.00211, 2024
12024
Reweighting methods for Molecular Dynamics
L Donati
Freie Universität Berlin, 2019
12019
Tensor-SqRA: Modeling the transition rates of interacting molecular systems in terms of potential energies
A Sikorski, A Niknejad, M Weber, L Donati
The Journal of Chemical Physics 160 (10), 2024
2024
Accuracy of reaction coordinate based rate theories for modelling chemical reactions: insights from the thermal isomerization in retinal
S Ghysbrecht, L Donati, BG Keller
arXiv preprint arXiv:2312.12948, 2023
2023
Efficient Estimation of Transition Rates as Functions of pH
L Donati, M Weber
Proceedings in Applied Mathematics & Mechanics, 2023
2023
PLANTS+: Improving Ant Colony Algorithms for Drug Design
L Donati, K Fackeldey, M Weber
https://doi.org/10.21203/rs.3.rs-2747350/v1, 2023
2023
Square Root Approximation of the Infinitesimal Generator for Molecular Systems
L Donati, M Weber, B Keller
Bulletin of the American Physical Society, 0
Supplementary material for: The Vibrational Spectrum of the hydrated Alanine-Leucine Peptide in the Amide region from IR experiments and First Principles Calculation
I Hassan, L Donati, T Stensitzki, BG Keller, K Heyne, P Imhof
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Articles 1–18