Donati, Dr. Luca

Position:

Guest

Room:

4033

Division:

Mathematics of Complex Systems

Department:

Modeling and Simulation of Complex Processes

Research group:

Computational Molecular Design

Mail:

donati

zib.de

Phone:

+49 30 841 85 - 403

Fax:

+49 30 841 85 - 107

Personal website:

https://www.zib.de/userpage/donati/

Publications

2023 2022 2021 2020 2019 2018 2017

2023
Luca Donati, Konstantin Fackeldey, Marcus Weber	Augmented ant colony algorithm for virtual drug discovery	Journal of Mathematical Chemistry, 2023 (epub ahead of print)	BibTeX DOI
Luca Donati, Marcus Weber	Efficient Estimation of Transition Rates as Functions of pH	Proceedings in Applied Mathematics & Mechanics, 2023 (epub ahead of print)	BibTeX arXiv DOI
Alexander Sikorski, Amir Niknejad, Marcus Weber, Luca Donati	Tensor-SqRA: Modeling the Transition Rates of Interacting Molecular Systems in terms of Potential Energies	Journal of Chemical Physics, 2023 (under review)	BibTeX arXiv
2022
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	BibTeX DOI
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	BibTeX DOI
2021
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	BibTeX DOI
2020
Stefanie Kieninger, Luca Donati, Bettina G. Keller	Dynamical reweighting methods for Markov models	Current Opinion in Structural Biology, Vol.61, pp. 124-131, 2020	BibTeX DOI
2019
Luca Donati	Reweighting methods for Molecular Dynamics	Doctoral thesis, Freie Universität Berlin, Bettina G Keller, Marcus Weber (Advisors), 2019	BibTeX DOI URN
2018
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 )	BibTeX DOI
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	BibTeX DOI
Luca Donati, Bettina G. Keller	Girsanov reweighting for metadynamics simulations	The Journal of Chemical Physics, 149(7), p. 072335, 2018 (in press)	BibTeX DOI
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)	BibTeX DOI
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)	BibTeX DOI
2017
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)	BibTeX DOI