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
• 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
• 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
• 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
• 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
• 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

Se alle arbeider i Cristin

• 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.

Se alle arbeider i Cristin