Michele Cascella

• Aeschimann, Walter; Kammer, Stephan; Staats, Stefanie; Schneider, Petra; Schneider, Gisbert; Rimbach, Gerald; Cascella, Michele & Stocker, Achim (2021). Engineering of a functional γ-tocopherol transfer protein. Redox Biology.  ISSN 2213-2317.  38 . doi: 10.1016/j.redox.2020.101773 Fulltekst i vitenarkiv.
• Bore, Sigbjørn Løland & Cascella, Michele (2020). Hamiltonian and alias-free hybrid particle-field molecular dynamics. Journal of Chemical Physics.  ISSN 0021-9606.  153(9) . doi: 10.1063/5.0020733 Fulltekst i vitenarkiv.
• Bore, Sigbjørn Løland; Kolli, Hima Bindu; De Nicola, Antonio; Byshkin, Maksym; Kawakatsu, Toshihiro; Milano, Giuseppe & Cascella, Michele (2020). Hybrid Particle-Field Molecular Dynamics Under Constant Pressure. Journal of Chemical Physics.  ISSN 0021-9606.  152(18) . doi: 10.1063/5.0007445 Fulltekst i vitenarkiv.
• Carrer, Manuel; Skrbic, Tatjana; Bore, Sigbjørn Løland; Milano, Giuseppe; Cascella, Michele & Giacometti, Achille (2020). Can Polarity-Inverted Surfactants Self-Assemble in Nonpolar Solvents?. Journal of Physical Chemistry B.  ISSN 1520-6106.  124, s 6448- 6458 . doi: 10.1021/acs.jpcb.0c04842 Fulltekst i vitenarkiv.
• Castro, Abril C; Balcells, David; Repisky, Michal; Helgaker, Trygve & Cascella, Michele (2020). First-principles calculation of 1H NMR chemical shifts of complex metal polyhydrides: The essential inclusion of relativity and dynamics. Inorganic Chemistry.  ISSN 0020-1669.  59(23), s 17509- 17518 . doi: 10.1021/acs.inorgchem.0c02753 Fulltekst i vitenarkiv.
• De Nicola, Antonio; Soares, Thereza; Santos, Denys ES; Bore, Sigbjørn Løland; Sevink, G J Agur; Cascella, Michele & Milano, Giuseppe (2020). Aggregation of Lipid A Variants: A Hybrid Particle-Field Model. Biochimica et Biophysica Acta - General Subjects.  ISSN 0304-4165.  1865 . doi: 10.1016/j.bbagen.2020.129570 Fulltekst i vitenarkiv.
• Franco-Ulloa, Sebastian; Tatulli, Giuseppina; Bore, Sigbjørn Løland; Moglianetti, Mauro; Pompa, Pier Paolo; Cascella, Michele & De Vivo, Marco (2020). Dispersion state phase diagram of citrate-coated metallic nanoparticles in saline solutions. Nature Communications.  ISSN 2041-1723.  11 . doi: 10.1038/s41467-020-19164-3 Fulltekst i vitenarkiv.
• Ledum, Morten; Bore, Sigbjørn Løland & Cascella, Michele (2020). Automated determination of hybrid particle-field parameters by machine learning. Molecular Physics.  ISSN 0026-8976.  118(19-20), s 1- 12 . doi: 10.1080/00268976.2020.1785571 Fulltekst i vitenarkiv.
• Peltzer, Raphael Mathias; Gauss, Jürgen; Eisenstein, Odile & Cascella, Michele (2020). The Grignard Reaction − Unraveling a Chemical Puzzle. Journal of the American Chemical Society.  ISSN 0002-7863.  142(6), s 2984- 2994 . doi: 10.1021/jacs.9b11829 Fulltekst i vitenarkiv.
• Schäfer, Ken; Kolli, Hima Bindu; Christensen, Mikkel Killingmoe; Bore, Sigbjørn Løland; Diezemann, Gregor; Gauss, Jürgen; Milano, Giuseppe; Lund, Reidar & Cascella, Michele (2020). Supramolecular Packing Drives Morphological Transitions of Charged Surfactant Micelles. Angewandte Chemie International Edition.  ISSN 1433-7851.  59(42), s 18591- 18598 . doi: 10.1002/anie.202004522 Fulltekst i vitenarkiv.
• Bore, Sigbjørn Løland; Kolli, Hima Bindu; Kawakatsu, Toshihiro; Milano, Giuseppe & Cascella, Michele (2019). Mesoscale Electrostatics Driving Particle Dynamics in Nonhomogeneous Dielectrics. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  15(3), s 2033- 2041 . doi: 10.1021/acs.jctc.8b01201
• Castro, Abril C.; Fliegl, Heike; Cascella, Michele; Helgaker, Trygve; Repisky, Michal; Komorovsky, Stanislav; Medrano, María Ángeles; Quiroga, Adoración G. & Swart, Marcel (2019). Four-component relativistic 31P NMR calculations for: Trans -platinum(ii) complexes: Importance of the solvent and dynamics in spectral simulations. Dalton Transactions.  ISSN 1477-9226.  48(23), s 8076- 8083 . doi: 10.1039/c9dt00570f Fulltekst i vitenarkiv.
• Bore, Sigbjørn Løland; Milano, Giuseppe & Cascella, Michele (2018). Hybrid Particle-Field Model for Conformational Dynamics of Peptide Chains. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  14(2), s 1120- 1130 . doi: 10.1021/acs.jctc.7b01160 Fulltekst i vitenarkiv.
• Correa, Andrea; Cascella, Michele; Scotti, Nicola; Zaccheria, Federica; Ravasio, Nicoletta & Psaro, Rinaldo (2018). Mechanistic insights into formic acid dehydrogenation promoted by Cu-amino based systems. Inorganica Chimica Acta.  ISSN 0020-1693.  470, s 290- 294 . doi: 10.1016/j.ica.2017.06.043 Fulltekst i vitenarkiv.
• Jaschonek, Stefan; Cascella, Michele; Gauss, Jurgen; Diezemann, Gregor & Milano, Giuseppe (2018). Intramolecular structural parameters are key modulators of the gel-liquid transition in coarse grained simulations of DPPC and DOPC lipid bilayers. Biochemical and Biophysical Research Communications - BBRC.  ISSN 0006-291X.  498(2), s 327- 333 . doi: 10.1016/j.bbrc.2017.10.132 Fulltekst i vitenarkiv.
• Kolli, Hima Bindu; De Nicola, Antonio; Bore, Sigbjørn Løland; Schäfer, Ken; Diezemann, Gregor; Gauss, Jürgen; Kawakatsu, Toshihiro; Lu, Zhong-Yuan; Zhu, You-Liang; Milano, Giuseppe & Cascella, Michele (2018). Hybrid particle-field molecular dynamics simulations of charged amphiphiles in an aqueous environment. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  14(9), s 4928- 4937 . doi: 10.1021/acs.jctc.8b00466
• Peltzer, Raphael Mathias; Kolli, Hima Bindu; Stocker, Achim & Cascella, Michele (2018). Self-assembly of alpha-tocopherol transfer protein nanoparticles: a patchy-protein model. Journal of Physical Chemistry B.  ISSN 1520-6106.  122(28), s 7066- 7072 . doi: 10.1021/acs.jpcb.8b05936 Fulltekst i vitenarkiv.
• Sommer, Theis; Bjerregaard-Andersen, Kaare; Uribe, Lalita; Etzerodt, Michael; Diezemann, Gregor; Gauss, Jürgen; Cascella, Michele & Morth, Jens Preben (2018). A fundamental catalytic difference between zinc and manganese dependent enzymes revealed in a bacterial isatin hydrolase. Scientific Reports.  ISSN 2045-2322.  8(13104), s 1- 11 . doi: 10.1038/s41598-018-31259-y Fulltekst i vitenarkiv.
• Uribe, Lalita; Diezemann, Gregor; Gauss, Jürgen; Morth, Jens Preben & Cascella, Michele (2018). Structural origin of metal specificity in isatin hydrolase from Labrenzia aggregata investigated by computer simulations. Chemistry - A European Journal.  ISSN 0947-6539.  24(20), s 5074- 5077 . doi: 10.1002/chem.201705159
• Aeschimann, Walter; Staats, Stefanie; Kammer, Stephan; Olieric, Natacha; Jeckelmann, Jean-Marc; Fotiadis, Dimitrios; Netscher, Thomas; Rimbach, Gerald; Cascella, Michele & Stocker, Achim (2017). Self-assembled α-Tocopherol Transfer Protein Nanoparticles Promote Vitamin E Delivery Across an Endothelial Barrier. Scientific Reports.  ISSN 2045-2322.  7(1) . doi: 10.1038/s41598-017-05148-9
• Peltzer, Raphael Mathias; Eisenstein, Odile; Nova, Ainara & Cascella, Michele (2017). How Solvent Dynamics Controls the Schlenk Equilibrium of Grignard Reagents: A Computational Study of CH3MgCl in Tetrahydrofuran. Journal of Physical Chemistry B.  ISSN 1520-6106.  121(16), s 4226- 4237 . doi: 10.1021/acs.jpcb.7b02716 Fulltekst i vitenarkiv.
• Pizzirusso, Antonio; De Nicola, Antonio; Sevink, G J Agur; Correa, Andrea; Cascella, Michele; Kawakatsu, Toshihiro; Rocco, Mattia; Zhao, Ying; Celino, Massimo & Milano, Giuseppe (2017). Biomembrane solubilization mechanism by Triton X-100: A computational study of the three stage model. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  19(44), s 29780- 29794 . doi: 10.1039/c7cp03871b
• Soares, Thereza; Vanni, Stefano; Milano, Giuseppe & Cascella, Michele (2017). Toward Chemically Resolved Computer Simulations of Dynamics and Remodeling of Biological Membranes. The Journal of Physical Chemistry Letters.  ISSN 1948-7185.  8, s 3586- 3594 . doi: 10.1021/acs.jpclett.7b00493
• Cascella, Michele & Vanni, Stefano (2016). Toward accurate coarse-graining approaches for protein and membrane simulations. Chemical Modelling.  ISSN 1472-0965.  12, s 1- 52 . doi: 10.1039/9781782622703-00001
• Cascella, Michele & Vanni, Stefano (2016). Toward accurate coarse-graining approaches for protein and membrane simulations. Spectroscopic Properties of Inorganic and Organometallic Compounds (SPR).  ISSN 0584-8555.  12, s 1- 52 . doi: 10.1039/9781782622703-00001
• Cascella, Michele; Dal Peraro, Matteo & De Vivo, Marco (2015). Computational Chemistry Strategies Tackling Function and Inhibition of Pharmaceutically Relevant Targets, In Zaheer Ul-Haq & Jeffry Madura (ed.),  Frontiers in Computational Chemistry, Vol. 1.  Bentham eBooks.  ISBN 978-1-60805-865-5.  Chapter 8.  s 290 - 343
• Cascella, Michele & Vanni, Stefano (2015). Toward accurate coarse-graining approaches for protein and membrane simulations, In Jan-Ole Oswig & Michael Springborg (ed.),  Specialist Periodical Reports - Chemical Modelling Vol. 12.  Royal Society of Chemistry.  ISBN 978-1-78262-115-7.  Chapter 1.  s 1 - 52
• Christen, Monika; Marcaida, Maria J.; Lamprakis, Christos; Aeschimann, Walter; Vaithilingam, Jathana; Schneider, Petra; Hilbert, Manuel; Schneider, Gisbert; Cascella, Michele & Stocker, Achim (2015). Structural insights on cholesterol endosynthesis: Binding of squalene and 2,3-oxidosqualene to supernatant protein factor. Journal of Structural Biology.  ISSN 1047-8477.  190(3), s 261- 270 . doi: 10.1016/j.jsb.2015.05.001
• Garbuio, Viviana; Cascella, Michele; Kupchak, Igor; Pulci, Olivia & Seitsonen, Ari Paavo (2015). Proton disorder in cubic ice: Effect on the electronic and optical properties. Journal of Chemical Physics.  ISSN 0021-9606.  143(8) . doi: 10.1063/1.4929468
• Geng, Yan; Yi, Chenyi; Bircher, Martin Peter; Decurtins, Silvio; Cascella, Michele; Grätzel, Michael & Liu, Shi-Xia (2015). Anthanthrene dye-sensitized solar cells: Influence of the number of anchoring groups and substitution motif. RSC Advances.  ISSN 2046-2069.  5(119), s 98643- 98652 . doi: 10.1039/c5ra21917e
• Lamprakis, Christos; Stocker, Achim & Cascella, Michele (2015). Mechanisms of recognition and binding of α-TTP to the plasma membrane by multi-scale molecular dynamics simulations. Frontiers in Molecular Biosciences.  ISSN 2296-889X.  2 . doi: 10.3389/fmolb.2015.00036 Fulltekst i vitenarkiv.
• Amacher, Anneliese; Yi, Chenyi; Yang, Jiabao; Bircher, Martin Peter; Fu, Yongchun; Cascella, Michele; Grätzel, Michael; Decurtins, Silvio & Liu, Shi-Xia (2014). A quinoxaline-fused tetrathiafulvalene-based sensitizer for efficient dye-sensitized solar cells. Chemical Communications.  ISSN 1359-7345.  50(49), s 6540- 6542 . doi: 10.1039/c4cc02696a
• Helbling, Rachel E; Lamprakis, Christos; Aeschimann, Walter; Bolze, Cristin S; Stocker, Achim & Cascella, Michele (2014). Mechanisms of ligand-protein interaction in Sec-14-like transporters investigated by computer simulations. Chimia (Basel).  ISSN 0009-4293.  68(9), s 615- 619 . doi: 10.2533/chimia.2014.615
• Palczewska, Grazyna; Vinberg, Frans; Stremplewski, Patrycjusz; Bircher, Martin P; Salom, David; Komar, Katarzyna; Zhang, Jianye; Cascella, Michele; Wojtkowski, Maciej; Kefalov, Vladimir J & Palczewski, Krzysztof (2014). Human infrared Vision is triggered by two-photon chromophore isomerization. Proceedings of the National Academy of Sciences of the United States of America.  ISSN 0027-8424.  111(50), s E5445- E5454 . doi: 10.1073/pnas.1410162111

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• Bore, Sigbjørn Løland; Cascella, Michele & Kvaal, Simen (2020). Advances in the Hybrid Particle-Field Approach: Towards Biological Systems. Series of dissertations submitted to the Faculty of Mathematics and Natural Sciences, University of Oslo.. 2245. Vis sammendrag

  This dissertation aims at advancing the capability of hybrid particle-field simulations of representing various physical phenomena relevant to biological systems. While hybrid particle-field simulations are computationally efficient and well adapted for studying mesoscale systems with molecular resolution, this approach has so far predominantly been applied to simple polymers. The computational investigation of systems of higher complexity, such as DNA and proteins, requires development of new models and an extension of the hybrid particle-field methodology. To this end, six research papers are presented. The main research output of these papers consists in both new methods for representing electrostatics and constant-pressure conditions, and new models for proteins and charged lipids within the hybrid particle-field formalism. The work contained in this thesis thus provides key steps towards large-scale realistic representations of biological systems

• Cascella, Michele (2020). Recent advances in hybrid particle field: toward biological systems.
• Sekulic, Nikolina; Cascella, Michele & Hovet, Oda (2020). Molecular Dynamics Studies on the Essential Mitotic Protein Kinase – Aurora B.
• Cascella, Michele (2019). Multiscale simulations of bio/soft-matter using particles and fields.
• Cascella, Michele (2019). Simulating Biological Systems Coupling Particles and Fields with Molecular Dynamics.
• Cascella, Michele (2019). Simulating biological soft systems coupling particles and fields with molecular dynamics.
• Cascella, Michele (2019). Simulating biological systems coupling particles and fields with molecular dynamics.
• Cascella, Michele (2019). Simulating biological systems coupling particles and fields with molecular dynamics.
• Cascella, Michele (2019). Simulating biological systems coupling particles and fields with molecular dynamics.
• Cascella, Michele (2018). Coarse grained models of protein and peptides using particles and fields.
• Cascella, Michele (2018). Coarse-graining peptides -- From particles to fields.
• Cascella, Michele (2018). Coarse-graining peptides -- from particles to fields.
• Cascella, Michele (2018). Entropy-driven polymorphism in micellar aggregates of a charged surfactant — a multi-scale study.
• Cascella, Michele (2018). Hybrid particle field models for peptide chains.
• Cascella, Michele (2018). Hybrid particle-field molecular dynamics: state of the art and challenges.
• Cascella, Michele (2018). Toward Molecular-Resolved Mesoscale Simulations of Soft Matter.
• Peltzer, Raphael Mathias; Cascella, Michele; Pedersen, Thomas Bondo & Helgaker, Trygve (2018). Multi-scale computational modelling of bio-chemical systems in the condensed phase. Series of dissertations submitted to the Faculty of Mathematics and Natural Sciences, University of Oslo.. 2058.
• Thorbjørnsrud, Helen Vikdal; Krengel, Ute & Cascella, Michele (2018). Escaping Mediocrity - Activity and Regulation of a Catalytically Inefficient Enzyme. Series of dissertations submitted to the Faculty of Mathematics and Natural Sciences, University of Oslo.. 1983.
• Cascella, Michele (2017). Coarse-graining peptides -- From particles to fields.
• Cascella, Michele (2015). A Native Human Protein Nanoconstruct with Acquired Transcytocic Properties through Endothelial Barriers.
• Cascella, Michele (2015). A Native Human Protein Nanoconstruct with Acquired Transcytocic Properties through Endothelial Barriers.
• Cascella, Michele (2015). A Native Human Protein Nanoconstruct with Acquired Transcytocic Properties through Endothelial Barriers.
• Cascella, Michele (2015). Beyond Millisecond Dynamics of Large Macromolecular Systems Using Coarse-Grained and Hybrid Particle/Field Approaches.
• Cascella, Michele (2015). Discovery of a Novel Enzymatic Function in Cellular Retinal Binding Protein.
• Cascella, Michele (2014). Lipid recognition and exchange mechanisms in transporters of the Sec-14 like family.
• Cascella, Michele (2014). Lipophilic transporters of the Sec 14-like family: structure, dynamics, and function explored by computer simulations.
• Cascella, Michele (2014). Modulation of protein function by micro-solvation effects: the puzzling case of cis-retinal binding in CRALBP.
• Cascella, Michele (2014). Multi-scale simulation of proteins: from the Schroedinger equation to coarse grained modelling.
• Cascella, Michele (2014). Multi-scale simulations of proteins: from the Schroedinger equation to coarse-grained modelling.

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