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Journal Article (36)

1. 1.
   MPG.PuRe

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   Heidari, M.; Cortes Huerto, R.; Potestio, R.; Kremer, K.: Steering a solute between coexisting solvation states: Revisiting nonequilibrium work relations and the calculation of free energy differences. The Journal of Chemical Physics 151 (14), 144105 (2019)
2. 2.
   MPG.PuRe

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   Tabujew, I.; Heidari, M.; Freidel, C.; Helm, M.; Tebbe, L.; Wolfrum, U.; Nagel-Wolfrum, K.; Koynov, K.; Biehl, P.; Schacher, F. H. et al.; Potestio, R.; Peneva, K.: Tackling the Limitations of Copolymeric Small Interfering RNA Delivery Agents by a Combined Experimental-Computational Approach. Biomacromolecules (2019)
3. 3.
   MPG.PuRe

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   Heidari, M.; Cortes-Huerto, R.; Kremer, K.; Potestio, R.: Concurrent coupling of realistic and ideal models of liquids and solids in Hamiltonian adaptive resolution simulations. European Physical Journal E 41 (5), 64 (2018)
4. 4.
   MPG.PuRe

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   Heidari, M.; Kremer, K.; Potestio, R.; Cortes-Huerto, R.: Fluctuations, Finite-Size Effects and the Thermodynamic Limit in Computer Simulations: Revisiting the Spatial Block Analysis Method. Entropy 20 (4), 222 (2018)
5. 5.
   MPG.PuRe

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   Heidari, M.; Kremer, K.; Cortes-Huerto, R.; Potestio, R.: Spatially Resolved Thermodynamic Integration: An Efficient Method To Compute Chemical Potentials of Dense Fluids. Journal of Chemical Theory and Computation 14 (7), pp. 3409 - 3417 (2018)
6. 6.
   MPG.PuRe

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   Heidari, M.; Kremer, K.; Potestio, R.; Cortes-Huerto, R.: Finite-size integral equations in the theory of liquids and the thermodynamic limit in computer simulations. Molecular Physics 116 (21-22), pp. 3301 - 3310 (2018)
7. 7.
   MPG.PuRe

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   Fiorentini, R.; Kremer, K.; Potestio, R.; Fogarty, A. C.: Using force-based adaptive resolution simulations to calculate solvation free energies of amino acid sidechain analogues. The Journal of Chemical Physics 146 (24), 244113 (2017)
8. 8.
   MPG.PuRe

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   Kreis, K.; Kremer, K.; Potestio, R.; Tuckerman, M. E.: From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics. The Journal of Chemical Physics 147 (24), 244104 (2017)
9. 9.
   MPG.PuRe

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   Sharifi Dehsari, H.; Heidari, M.; Halda Ribeiro, A.; Tremel, W.; Jakob, G.; Donadio, D.; Potestio, R.; Asadi, K.: Combined Experimental and Theoretical Investigation of Heating Rate on Growth of Iron Oxide Nanoparticles. Chemistry of Materials 29 (22), pp. 9648 - 9656 (2017)
10. 10.
    MPG.PuRe

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    Tarenzi, T.; Calandrini, V.; Potestio, R.; Giorgetti, A.; Carloni, P.: Open Boundary Simulations of Proteins and Their Hydration Shells by Hamiltonian Adaptive Resolution Scheme. Journal of Chemical Theory and Computation 13 (11), pp. 5647 - 5657 (2017)
11. 11.
    MPG.PuRe

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    Boereboom, J. M.; Potestio, R.; Donadio, D.; Bulo, R. E.: Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials. Journal of Chemical Theory and Computation 12 (8), pp. 3441 - 3448 (2016)
12. 12.
    MPG.PuRe

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    Cortes Huerto, R.; Kremer, K.; Potestio, R.: Communication: Kirkwood-Buff integrals in the thermodynamic limit from small-sized molecular dynamics simulations. The Journal of Chemical Physics 145 (14), 141103 (2016)
13. 13.
    MPG.PuRe

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    Fogarty, A. C.; Potestio, R.; Kremer, K.: A multi-resolution model to capture both global fluctuations of an enzyme and molecular recognition in the ligand-binding site. Proteins: Structure, Function, and Bioinformatics 84 (12), pp. 1902 - 1913 (2016)
14. 14.
    MPG.PuRe

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    Heidari, M.; Cortes-Huerto, R.; Donadio, D.; Potestio, R.: Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations. European Physical Journal - Special Topics 225 (8-9), pp. 1505 - 1526 (2016)
15. 15.
    MPG.PuRe

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    Kreis, K.; Tuckerman, M. E.; Donadio, D.; Kremer, K.; Potestio, R.: From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations. Journal of Chemical Theory and Computation 12 (7), pp. 3030 - 3039 (2016)
16. 16.
    MPG.PuRe

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    Kreis, K.; Potestio, R.: The relative entropy is fundamental to adaptive resolution simulations. The Journal of Chemical Physics 145 (4), 044104 (2016)
17. 17.
    MPG.PuRe

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    Kreis, K.; Potestio, R.; Kremer, K.; Fogarty, A. C.: Adaptive Resolution Simulations with Self-Adjusting High-Resolution Regions. Journal of Chemical Theory and Computation 12 (8), pp. 4067 - 4081 (2016)
18. 18.
    MPG.PuRe

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    Najafi, S.; Tubiana, L.; Podgornik, R.; Potestio, R.: Chirality modifies the interaction between knots. EPL 114 (5), 50007 (2016)
19. 19.
    MPG.PuRe

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    Najafi, S.; Podgornik, R.; Potestio, R.; Tubiana, L.: Role of Bending Energy and Knot Chirality in Knot Distribution and Their Effective Interaction along Stretched Semiflexible Polymers. Polymers 8 (10), 347 (2016)
20. 20.
    MPG.PuRe

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    Netz, P. A.; Potestio, R.; Kremer, K.: Adaptive resolution simulation of oligonucleotides. The Journal of Chemical Physics 145 (23), 234101 (2016)