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2021
1 Aeschimann, Walter; Kammer, Stephan; Staats, Stefanie; Schneider, Petra; Schneider, Gisbert; Rimbach, Gerald; Cascella, Michele; Stocker, Achim.
Engineering of a functional γ-tocopherol transfer protein. Redox Biology 2021 ;Volum 38.
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2020
2 Bore, Sigbjørn Løland; Cascella, Michele.
Hamiltonian and alias-free hybrid particle-field molecular dynamics. Journal of Chemical Physics 2020 ;Volum 153.(9)
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3 Bore, Sigbjørn Løland; Kolli, Hima Bindu; De Nicola, Antonio; Byshkin, Maksym; Kawakatsu, Toshihiro; Milano, Giuseppe; Cascella, Michele.
Hybrid Particle-Field Molecular Dynamics Under Constant Pressure. Journal of Chemical Physics 2020 ;Volum 152.(18) s. -
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4 Carrer, Manuel; Skrbic, Tatjana; Bore, Sigbjørn Løland; Milano, Giuseppe; Cascella, Michele; Giacometti, Achille.
Can Polarity-Inverted Surfactants Self-Assemble in Nonpolar Solvents?. Journal of Physical Chemistry B 2020 ;Volum 124. s. 6448-6458
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5 Cascella, Michele.
Recent advances in hybrid particle field: toward biological systems. Multiscale simulations of soft matter: New method developments and mathematical foundations; 2020-09-30 - 2020-10-02
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6 Castro, Abril C; Balcells, David; Repisky, Michal; Helgaker, Trygve; Cascella, Michele.
First-principles calculation of 1H NMR chemical shifts of complex metal polyhydrides: The essential inclusion of relativity and dynamics. Inorganic Chemistry 2020 ;Volum 59.(23) s. 17509-17518
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7 De Nicola, Antonio; Soares, Thereza; Santos, Denys ES; Bore, Sigbjørn Løland; Sevink, G J Agur; Cascella, Michele; Milano, Giuseppe.
Aggregation of Lipid A Variants: A Hybrid Particle-Field Model. Biochimica et Biophysica Acta - General Subjects 2020 s. 1-11
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8 Franco-Ulloa, Sebastian; Tatulli, Giuseppina; Bore, Sigbjørn Løland; Moglianetti, Mauro; Pompa, Pier Paolo; Cascella, Michele; De Vivo, Marco.
Dispersion state phase diagram of citrate-coated metallic nanoparticles in saline solutions. Nature Communications 2020 ;Volum 11.
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9 Ledum, Morten; Bore, Sigbjørn Løland; Cascella, Michele.
Automated determination of hybrid particle-field parameters by machine learning. Molecular Physics 2020 s. 1-12
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10 Peltzer, Raphael Mathias; Gauss, Jürgen; Eisenstein, Odile; Cascella, Michele.
The Grignard Reaction − Unraveling a Chemical Puzzle. Journal of the American Chemical Society 2020 ;Volum 142. s. 2984-2994
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11 Schäfer, Ken; Kolli, Hima Bindu; Christensen, Mikkel Killingmoe; Bore, Sigbjørn Løland; Diezemann, Gregor; Gauss, Jürgen; Milano, Giuseppe; Lund, Reidar; Cascella, Michele.
Supramolecular Packing Drives Morphological Transitions of Charged Surfactant Micelles. Angewandte Chemie International Edition 2020 ;Volum 59.(42) s. 18591-18598
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2019
12 Bore, Sigbjørn Løland; Kolli, Hima Bindu; Kawakatsu, Toshihiro; Milano, Giuseppe; Cascella, Michele.
Mesoscale Electrostatics Driving Particle Dynamics in Nonhomogeneous Dielectrics. Journal of Chemical Theory and Computation 2019 ;Volum 15.(3) s. 2033-2041
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13 Cascella, Michele.
Multiscale simulations of bio/soft-matter using particles and fields. Invited lecture; 2019-05-10 - 2019-05-10
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14 Cascella, Michele.
Simulating biological soft systems coupling particles and fields with molecular dynamics. 9th Visegrad symposium on structural systems biology; 2019-06-18 - 2019-06-21
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15 Cascella, Michele.
Simulating Biological Systems Coupling Particles and Fields with Molecular Dynamics. Molecular Dynamics Today; 2019-03-14 - 2019-03-15
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16 Cascella, Michele.
Simulating biological systems coupling particles and fields with molecular dynamics. Annual Meeting of the Brazilian biophysical society; 2019-10-17 - 2019-10-20
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17 Cascella, Michele.
Simulating biological systems coupling particles and fields with molecular dynamics. 10th triennial congress of the International Society for Theoretical Chemical Physics (ISTCP); 2019-07-11 - 2019-07-17
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18 Cascella, Michele.
Simulating biological systems coupling particles and fields with molecular dynamics. Lorentz workshop on advances in standardisation of methods for multi-scale modelling; 2019-06-24 - 2019-06-28
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19 Castro, Abril C.; Fliegl, Heike; Cascella, Michele; Helgaker, Trygve; Repisky, Michal; Komorovsky, Stanislav; Medrano, María Ángeles; Quiroga, Adoración G.; Swart, Marcel.
Four-component relativistic 31P NMR calculations for: Trans -platinum(ii) complexes: Importance of the solvent and dynamics in spectral simulations. Dalton Transactions 2019 ;Volum 48.(23) s. 8076-8083
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2018
20 Bore, Sigbjørn Løland; Milano, Giuseppe; Cascella, Michele.
Hybrid Particle-Field Model for Conformational Dynamics of Peptide Chains. Journal of Chemical Theory and Computation 2018 ;Volum 14.(2) s. 1120-1130
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21 Cascella, Michele.
Coarse grained models of protein and peptides using particles and fields. SBP alumni workshop; 2018-06-12 - 2018-06-14
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22 Cascella, Michele.
Coarse-graining peptides -- From particles to fields. Invited Lecture; 2018-04-04 - 2018-04-04
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23 Cascella, Michele.
Coarse-graining peptides -- from particles to fields. Invited lecture; 2018-04-27 - 2018-04-27
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24 Cascella, Michele.
Entropy-driven polymorphism in micellar aggregates of a charged surfactant — a multi-scale study. CECAM workshop - Frontiers and challenges of computing metals for biochemical, medical, and technological applications; 2018-07-11 - 2018-07-13
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25 Cascella, Michele.
Hybrid particle field models for peptide chains. CECAM workshop - Computational biophysics on your desktop: is that possible?; 2018-09-03 - 2018-09-06
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26 Cascella, Michele.
Hybrid particle-field molecular dynamics: state of the art and challenges. Invited lecture; 2018-11-09 - 2018-11-09
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27 Cascella, Michele.
Toward Molecular-Resolved Mesoscale Simulations of Soft Matter. Invited lecture; 2018-12-19 - 2018-12-19
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28 Correa, Andrea; Cascella, Michele; Scotti, Nicola; Zaccheria, Federica; Ravasio, Nicoletta; Psaro, Rinaldo.
Mechanistic insights into formic acid dehydrogenation promoted by Cu-amino based systems. Inorganica Chimica Acta 2018 ;Volum 470. s. 290-294
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29 Jaschonek, Stefan; Cascella, Michele; Gauss, Jurgen; Diezemann, Gregor; Milano, Giuseppe.
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 2018 ;Volum 498.(2) s. 327-333
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30 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.
Hybrid particle-field molecular dynamics simulations of charged amphiphiles in an aqueous environment. Journal of Chemical Theory and Computation 2018 ;Volum 14.(9) s. 4928-4937
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31 Peltzer, Raphael Mathias.
Multi-scale computational modelling of bio-chemical systems in the condensed phase. Oslo: Universitetet i Oslo 2018 ;Volum 2018.Series of dissertations submitted to the Faculty of Mathematics and Natural Sciences, University of Oslo.(2058)
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32 Peltzer, Raphael Mathias; Kolli, Hima Bindu; Stocker, Achim; Cascella, Michele.
Self-assembly of alpha-tocopherol transfer protein nanoparticles: a patchy-protein model. Journal of Physical Chemistry B 2018 ;Volum 122.(28) s. 7066-7072
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33 Sommer, Theis; Bjerregaard-Andersen, Kaare; Uribe, Lalita; Etzerodt, Michael; Diezemann, Gregor; Gauss, Jürgen; Cascella, Michele; Morth, Jens Preben.
A fundamental catalytic difference between zinc and manganese dependent enzymes revealed in a bacterial isatin hydrolase. Scientific Reports 2018 ;Volum 8.(13104) s. 1-11
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34 Thorbjørnsrud, Helen Vikdal.
Escaping Mediocrity - Activity and Regulation of a Catalytically Inefficient Enzyme. Oslo: Universistetet i Oslo 2018 Series of dissertations submitted to the Faculty of Mathematics and Natural Sciences, University of Oslo.(1983)
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35 Uribe, Lalita; Diezemann, Gregor; Gauss, Jürgen; Morth, Jens Preben; Cascella, Michele.
Structural origin of metal specificity in isatin hydrolase from Labrenzia aggregata investigated by computer simulations. Chemistry - A European Journal 2018 ;Volum 24.(20) s. 5074-5077
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2017
36 Aeschimann, Walter; Staats, Stefanie; Kammer, Stephan; Olieric, Natacha; Jeckelmann, Jean-Marc; Fotiadis, Dimitrios; Netscher, Thomas; Rimbach, Gerald; Cascella, Michele; Stocker, Achim.
Self-assembled α-Tocopherol Transfer Protein Nanoparticles Promote Vitamin E Delivery Across an Endothelial Barrier. Scientific Reports 2017 ;Volum 7.(1)
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37 Cascella, Michele.
Coarse-graining peptides -- From particles to fields. Invited Lecture; 2017-04-26 - 2017-04-26
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38 Peltzer, Raphael Mathias; Eisenstein, Odile; Nova, Ainara; Cascella, Michele.
How Solvent Dynamics Controls the Schlenk Equilibrium of Grignard Reagents: A Computational Study of CH3MgCl in Tetrahydrofuran. Journal of Physical Chemistry B 2017 ;Volum 121.(16) s. 4226-4237
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39 Pizzirusso, Antonio; De Nicola, Antonio; Sevink, G J Agur; Correa, Andrea; Cascella, Michele; Kawakatsu, Toshihiro; Rocco, Mattia; Zhao, Ying; Celino, Massimo; Milano, Giuseppe.
Biomembrane solubilization mechanism by Triton X-100: A computational study of the three stage model. Physical Chemistry, Chemical Physics - PCCP 2017 ;Volum 19.(44) s. 29780-29794
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40 Soares, Thereza; Vanni, Stefano; Milano, Giuseppe; Cascella, Michele.
Toward Chemically Resolved Computer Simulations of Dynamics and Remodeling of Biological Membranes. The Journal of Physical Chemistry Letters 2017 ;Volum 8. s. 3586-3594
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2016
41 Cascella, Michele; Vanni, Stefano.
Toward accurate coarse-graining approaches for protein and membrane simulations. Spectroscopic Properties of Inorganic and Organometallic Compounds (SPR) 2016 ;Volum 12. s. 1-52
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42 Cascella, Michele; Vanni, Stefano.
Toward accurate coarse-graining approaches for protein and membrane simulations. Chemical Modelling 2016 ;Volum 12. s. 1-52
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2015
43 Cascella, Michele.
A Native Human Protein Nanoconstruct with Acquired Transcytocic Properties through Endothelial Barriers. Innovative approaches to computational drug discovery; 2015-09-22 - 2015-09-24
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44 Cascella, Michele.
A Native Human Protein Nanoconstruct with Acquired Transcytocic Properties through Endothelial Barriers. Symposium on cell and bacterial adhesion; 2015-12-02 - 2015-12-02
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45 Cascella, Michele.
A Native Human Protein Nanoconstruct with Acquired Transcytocic Properties through Endothelial Barriers. Visit University of Bergen; 2015-10-23 - 2015-10-23
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46 Cascella, Michele.
Beyond Millisecond Dynamics of Large Macromolecular Systems Using Coarse-Grained and Hybrid Particle/Field Approaches. V STINT workshop; 2015-12-03 - 2015-12-05
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47 Cascella, Michele.
Discovery of a Novel Enzymatic Function in Cellular Retinal Binding Protein. TheoBio2015 – 7th International Theoretical Biophysics Symposium; 2015-06-08 - 2015-06-12
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48 Cascella, Michele; Dal Peraro, Matteo; De Vivo, Marco.
Computational Chemistry Strategies Tackling Function and Inhibition of Pharmaceutically Relevant Targets. I: Frontiers in Computational Chemistry, Vol. 1. Bentham eBooks 2015 ISBN 978-1-60805-865-5. s. 290-343
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49 Cascella, Michele; Vanni, Stefano.
Toward accurate coarse-graining approaches for protein and membrane simulations. I: Specialist Periodical Reports - Chemical Modelling Vol. 12. Royal Society of Chemistry 2015 ISBN 978-1-78262-115-7. s. 1-52
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50 Christen, Monika; Marcaida, Maria J.; Lamprakis, Christos; Aeschimann, Walter; Vaithilingam, Jathana; Schneider, Petra; Hilbert, Manuel; Schneider, Gisbert; Cascella, Michele; Stocker, Achim.
Structural insights on cholesterol endosynthesis: Binding of squalene and 2,3-oxidosqualene to supernatant protein factor. Journal of Structural Biology 2015 ;Volum 190.(3) s. 261-270
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