Article

Soloviev, Mikhail, Siligardi, Giuliano, Roccatano, Danilo and Ferrari, Enrico (2022) Modelling the adsorption of proteins to nanoparticles at the solid-liquid interface. Journal of Colloid and Interface Science, 605 . pp. 286-295. ISSN 0021-9797

Roccatano, Danilo and Steven, Hayward (2019) Free Energy Profile of Domain Movement in Ligand-Free Citrate Synthase. The Journal of Physical Chemistry B, 123 (9). pp. 1998-2004. ISSN 1520-6106

Ma, Wenwei, Saccardo, Angela, Roccatano, Danilo, Aboagye-Mensah, Dorothy, Alkaseem, Mohammad, Jewkes, Matthew, Di Nezza, Francesca, Baron, Mark, Soloviev, Mikhail and Ferrari, Enrico (2018) Modular assembly of proteins on nanoparticles. Nature Communications, 9 (1). p. 1489. ISSN 2041-1723

Roccatano, Danilo, Sarukhanyan, Edita and Zangi, Ronen (2017) Adsorption mechanism of an antimicrobial peptide on carbonaceous surfaces: a molecular dynamics study. Journal of chemical Physics, 146 (7). 074703. ISSN 0021-9606

Karki, Khadga Jung, Samanta, Susruta and Roccatano, Danilo (2016) Molecular properties of astaxanthin in water/ethanol solutions from computer simulations. The Journal of Physical Chemistry B, 120 (35). pp. 9322-9328. ISSN 1520-6106

Zangi, Ronen and Roccatano, Danilo (2016) Strings-to-rings transition and antiparallel dipole alignment in two-dimensional methanols. Nano Letters, 16 (5). pp. 3142-3147. ISSN 1530-6984

Shivange, Amol V., Roccatano, Danilo and Schwaneberg, Ulrich (2016) Iterative key-residues interrogation of a phytase with thermostability increasing substitutions identified in directed evolution. Applied Microbiology and Biotechnology, 100 (1). pp. 227-242. ISSN 0175-7598

Verma, Rajni, Schwaneberg, Ulrich, Holtmann, Dirk and Roccatano, Danilo (2015) Unraveling Binding Effects of Cobalt(II) Sepulchrate with the Monooxygenase P450 BM-3 Heme Domain Using Molecular Dynamics Simulations. Journal of Chemical Theory and Computation, 12 (1). pp. 353-363. ISSN 1549-9618

Roccatano, Danilo (2015) Structure, dynamics, and function of the monooxygenase P450 BM-3: insights from computer simulations studies. Journal of Physics: Condensed matter : an Institute of Physics journal, 27 (27). p. 273102. ISSN 0953-8984

Sarukhanyan, Edita, Milano, Giuseppe and Roccatano, Danilo (2015) Cosolvent, ions, and temperature effects on the structural properties of cecropin A-Magainin 2 hybrid peptide in solutions. Biopolymers, 103 (1). pp. 1-14. ISSN 0006-3525

Sarukhanyan, Edita, Milano, Giuseppe and Roccatano, Danilo (2014) Coating mechanisms of single-walled carbon nanotube by linear polyether surfactants: insights from computer simulations. The Journal of Physical Chemistry C, 118 (31). pp. 18069-18078. ISSN 1932-7447

De Nicola, Antonio, Hezaveh, Samira, Zhao, Ying, Kawakatsu, Toshihiro, Roccatano, Danilo and Milano, Giuseppe (2014) Micellar drug nanocarriers and biomembranes: how do they interact? Physical Chemistry Chemical Physics, 16 (11). pp. 5093-5105. ISSN 1463-9076

Sarukhanyan, Edita, De Nicola, Antonio, Roccatano, Danilo, Kawakatsu, Toshihiro and Milano, Giuseppe (2014) Spontaneous insertion of carbon nanotube bundles inside biomembranes: a hybrid particle-field coarse-grained molecular dynamics study. Chemical Physics Letters, 595- (596). pp. 156-166. ISSN 0009-2614

Verma, Rajni, Schwaneberg, Ulrich and Roccatano, Danilo (2014) Insight into the redox partner interaction mechanism in cytochrome P450BM-3 using molecular dynamics simulations. Biopolymers, 101 (3). pp. 197-209. ISSN 0006-3525

Li, Zhenwei, Roccatano, Danilo, Lorenz, Michael, Martinez, Ronny and Schwaneberg, Ulrich (2014) Insights on activity and stability of subtilisin E towards guanidinium chloride and sodium dodecylsulfate. Journal of Biotechnology, 169 . pp. 87-94. ISSN 0168-1656

Samanta, Susruta, Hezaveh, Samira and Roccatano, Danilo (2013) Theoretical study of binding and permeation of ether-based polymers through interfaces. The Journal of Physical Chemistry B, 117 (47). pp. 14723-14731. ISSN 1520-6106

Shehzad, Aamir, Panneerselvam, Saravanan, Linow, Marina, Bocola, Marco, Roccatano, Danilo, Mueller-Dieckmann, Jochen, Wilmanns, Matthias and Schwaneberg, Ulrich (2013) P450 BM3 crystal structures reveal the role of the charged surface residue Lys/Arg184 in inversion of enantioselective styrene epoxidation. Chemical Communications, 49 (41). p. 4694. ISSN 1359-7345

Ströhle, Frank W., Cekic, Sevil Zengin, Magnusson, Anders O., Schwaneberg, Ulrich, Roccatano, Danilo, Schrader, Jens and Holtmann, Dirk (2013) A computational protocol to predict suitable redox mediators for substitution of NAD(P)H in P450 monooxygenases. Journal of Molecular Catalysis B: Enzymatic, 88 . pp. 47-51. ISSN 1381-1177

Samanta, Susruta and Roccatano, Danilo (2013) Interaction of curcumin with PEO–PPO–PEO block copolymers: a molecular dynamics study. The Journal of Physical Chemistry B, 117 (11). pp. 3250-3257. ISSN 1520-6106

Verma, Rajni, Schwaneberg, Ulrich and Roccatano, Danilo (2013) Conformational dynamics of the FMN-binding reductase domain of monooxygenase P450BM-3. Journal of Chemical Theory and Computation, 9 (1). pp. 96-105. ISSN 1549-9618

Book Section

Roccatano, Danilo (2020) The Molecular Dynamics Simulation of Peptides on Gold Nano-surfaces. In: Nanoparticles in Biology and Medicine. Springer Science+Business Media, LLC, pp. 177-197. ISBN 978-1-0716-0318-5

Roccatano, Danilo (2017) A short introduction to the molecular dynamics simulation of nanomaterials. In: Micro and nanomanufacturing. Springer Nature, pp. 123-155. ISBN 9783319671307, 9783319671321

Verma, Rajni, Wong, Tuck Seng, Schwaneberg, Ulrich and Roccatano, Danilo (2014) The Mutagenesis Assistant Program. In: Directed Evolution Library Creation. Methods in Molecular Biology, 1179 (1179). Springer, pp. 279-290. ISBN 9781493910533, 9781493910526