Cascella, Michele

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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, 2(36) Frontiers 10.3389/fmolb.2015.00036

Christen, Monika; Marcaida, Maria; Lamprakis, Christos; Aeschimann, Walter; Vaithilingam, Jathana; Schneider, Petra; Hilbert, Manuel; Schneider, Gisbert; Cascella, Michele; Stocker, Achim (2015). Evidence for direct squalene and 2,3-oxidosqualene binding by supernatant protein factor. Journal of structural biology, 190(190), pp. 261-270. Elsevier 10.1016/j.jsb.2015.05.001

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, 5(119), pp. 98643-98652. Royal Society of Chemistry 10.1039/C5RA21917E


Bolze, Christin Saskia; Helbling, Rachel; Owen, Robin L.; Pearson, Arwen R.; Pompidor, Guillaume; Dworkowski, Florian; Furrer, Julien; Golczak, Marcin; Fuchs, Martin; Palczewski, Krzysztof; Cascella, Michele; Stocker, Achim (2014). Human Cellular Retinaldehyde-Binding Protein Has Secondary Thermal 9- cis -Retinal Isomerase Activity. Journal of the American Chemical Society, 136(1), pp. 137-146. American Chemical Society 10.1021/ja411366w

Amacher, Anneliese; Luo, Hewei; Liu, Zitong; Bircher, Martin; Cascella, Michele; Hauser, Jürg; Decurtins, Silvio; Zhang, Deqing; Liu, Shi-Xia (2014). Electronic tuning effects via cyano substitution of a fused tetrathiafulvalene–benzothiadiazole dyad for ambipolar transport properties. RSC advances, 4(6), pp. 2873-2878. Royal Society of Chemistry 10.1039/c3ra46784h

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, 68(9), pp. 615-619. Bern: Schweizerische Chemische Gesellschaft 10.2533/chimia.2014.615

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, 50(49), pp. 6540-6542. Royal Society of Chemistry 10.1039/C4CC02696A


Collu, Francesca; Cascella, Michele (2013). Multidrug Resistance and Efflux Pumps: Insights from Molecular Dynamics Simulations. Current topics in medicinal chemistry, 13(24), pp. 3165-3183. Bentham Science Publishers

Simona, Fabio; Nussbaumer, Alina L.; Häner, Robert; Cascella, Michele (2013). Supramolecular Organization of Heptapyrenotide Oligomers—An in Depth Investigation by Molecular Dynamics Simulations. Journal of physical chemistry - B, 117(8), pp. 2576-2585. Washington, D.C.: American Chemical Society 10.1021/jp310320f

Helbling, Rachel E.; Bolze, Christin Saskia; Golczak, Marcin; Palczewski, Krzysztof; Stocker, Achim; Cascella, Michele (2013). Cellular Retinaldehyde Binding Protein—Different Binding Modes and Micro-Solvation Patterns for High-Affinity 9- cis - and 11- cis -Retinal Substrates. Journal of physical chemistry - B, 117(37), pp. 10719-10729. American Chemical Society 10.1021/jp405410t

Cascella, Michele; Bärfuss, Simon; Stocker, Achim (2013). Cis-retinoids and the chemistry of vision. Archives of biochemistry and biophysics, 539(2), pp. 187-195. Elsevier 10.1016/

Hai, N. T. M.; Furrer, Julien; Gjuroski, Ilche; Bircher, M. P.; Cascella, Michele; Broekmann, Peter (2013). On the Acceleration of Cu Electrodeposition by TBPS (3,3-thiobis-1-propanesulfonic acid): A Combined Electrochemical, STM, NMR, ESI-MS and DFT Study. Journal of the electrochemical society, 160(12), D3158-D3164. The Electrochemical Society 10.1149/2.030312jes

Ravi, Harish Kumar; Stach, Michaela; Soares, Thereza; Darbre, Tamis; Reymond, Jean-Louis; Cascella, Michele (2013). Electrostatics and Flexibility Drive Membrane Recognition and Early Penetration by Antimicrobial Peptide Dendrimer bH1. Chemical communications, 49(78), pp. 8821-8823. Royal Society of Chemistry 10.1039/C3CC44912B

Spiga, Enrico; Alemani, Davide; Degiacomi, Matteo; Cascella, Michele; Dal Peraro, Matteo (2013). Electrostatic-consistent coarse-grained potentials for molecular simulations of proteins. Journal of chemical theory and computation, 9(8), pp. 3515-3526. American Chemical Society 10.1021/ct400137q

Sigstam, Thérèse; Gannon, Gregory; Cascella, Michele; Pecson, Brian M.; Wigginton, Krista R.; Kohn, Tamar (2013). Subtle differences in virus composition affect disinfection kinetics and mechanisms. Applied and environmental microbiology, 79(11), pp. 3455-3467. American Society for Microbiology 10.1128/AEM.00663-13


Garbuio, V.; Cascella, M.; Del Sole, R.; Marsili, M.; Pulci, O. (2012). Excited state properties of formamide in water solution: An ab initio study. The Journal of Chemical Physics, 137(16), p. 164317. Melville, N.Y.: American Institute of Physics 10.1063/1.4763980

Collu, F.; Vargiu, A.V.; Dreier, J.; Cascella, M.; Ruggerone, P. (2012). Recognition of Imipenem and Meropenem by the RND-Transporter MexB Studied by Computer Simulations. Journal of the American Chemical Society, 134(46), pp. 19146-19158. Washington, D.C.: American Chemical Society 10.1021/ja307803m

El-Turk, F.; Fauvet, B.; Ashrafi, A.; Ouertatani-Sakouhi, H.; Cho, M.K.; Neri, M.; Cascella, M.; Rothlisberger, U.; Pojer, F.; Zweckstetter, M.; Lashuel, H. (2012). Characterization of Molecular Determinants of the Conformational Stability of Macrophage Migration Inhibitory Factor: Leucine 46 Hydrophobic Pocket. PLoS ONE, 7(9), e45024. Lawrence, Kans.: Public Library of Science 10.1371/journal.pone.0045024

Helbling, Rachel E.; Aeschimann, Walter; Simona, Fabio; Stocker, Achim; Cascella, Michele (2012). Engineering Tocopherol Selectivity in alpha-TTP: A Combined In Vitro/In Silico Study. PLoS ONE, 7(11), e49195. Lawrence, Kans.: Public Library of Science 10.1371/journal.pone.0049195

Ravi, H.K.; Simona, F.; Hulliger, J.; Cascella, M. (2012). Molecular Origin of Piezo- and Pyroelectric Properties in Collagen Investigated by Molecular Dynamics Simulations. Journal of physical chemistry - B, 116(6), pp. 1901-1907. Washington, D.C.: American Chemical Society 10.1021/jp208436j

Wigginton, K.R.; Menin, L.; Sigstam, T.; Gannon, G.; Cascella, M.; Ben Hamidane, H.; Tsybin, Y.O.; Waridel, P.; Kohn, T. (2012). UV Radiation Induces Genome-Mediated, Site-Specific Cleavage in Viral Proteins. ChemBioChem, 13(6), pp. 837-845. Weinheim: Wiley-VCH 10.1002/cbic.201100601

Nguyen, H.; Broekmann, Peter; Flügel, A.; Mayer, D.; Simona, Fabio; Cascella, Michele (2012). From Structure to function: Towards an atomistic understanding of the action of additives relevant for the Damascene and TSV copper plating. Book of Abstracts, p. 309.


Simona, F.; Hai, N.T.M.; Broekmann, P.; Cascella, M. (2011). From Structure to Function: Characterization of Cu(I) Adducts in Leveler Additives by DFT Calculations. Journal of physical chemistry letters, 2(24), pp. 3081-3084. Washington, D.C.: American Chemical Society 10.1021/jz201430h

Cannuccia, E.; Pulci, O.; Del Sole, R.; Cascella, M. (2011). Optical properties of flavin mononucleotide: A QM/MM study of protein environment effects. Chemical physics, 389(1-3), pp. 35-38. Amsterdam: Elsevier 10.1016/j.chemphys.2011.07.020


Alemani, Davide; Collu, Francesca; Cascella, Michele; Dal Peraro, Matteo (2010). A Nonradial Coarse-Grained Potential for Proteins Produces Naturally Stable Secondary Structure Elements. Journal of chemical theory and computation, 6(1), pp. 315-324. Washington, D.C.: American Chemical Society 10.1021/ct900457z

Garrec, Julian; Cascella, Michele; Röthlisberger, Ursula; Fleurat-Lessard, Paul (2010). Low Inhibiting Power of N∙∙∙CO Based Peptidomimetic Compounds against HIV-1 Protease: Insights from a QM/MM Study. Journal of chemical theory and computation, 6(4), pp. 1369-1379. Washington, D.C.: American Chemical Society 10.1021/ct9004728


Cascella, Michele; Lin, I-Chun; Tavernelli, Ivano; Rothlisberger, Ursula (2009). Dispersion corrected atom-centered potentials for Phosphorus. Journal of chemical theory and computation, 5(11), pp. 2930-2934. Washington, D.C.: American Chemical Society 10.1021/ct9003756

Cascella, Michele; Dal Peraro, Matteo (2009). Challenges and perspective in biomolecular simulations: from the atomistic picture to multiscale modeling. CHIMIA, 63(1-2), pp. 14-18. Bern: Schweizerische Chemische Gesellschaft 10.2533/chimia.2009.14

Garbuio, Viviana; Cascella, Michele; Pulci, Olivia (2009). Excited state properties of liquid water. Journal of Physics: Condensed Matter, 21(3), p. 33101. Bristol: Institute of Physics Publishing IOP 10.1088/0953-8984/21/3/033101


El-Turk, Farah; Cascella, Michele; Ouertatani-Sakouhi, Hajer; Narayanan, Raghaverndran Lakshmi; Leng, Lin; Bucala, Richard; Zweckstetter, Markus; Rothlisberger, Ursula; Lashuel, Hilal A. (2008). The conformational flexibility of the carboxy terminal residues 105-114 is a key modulator of the catalytic activity and stabilty of macrophage migration inhibitory factor. Biochemistry, 47(40), pp. 10740-10756. Washington, D.C.: American Chemical Society 10.1021/bi800603x

Cascella, Michele; Neri, Marilisa A.; Carloni, Paolo; Dal Peraro, Matteo (2008). Topologically based multipolar reconstruction of electrostatic interactions in multiscale simulations of proteins. Journal of chemical theory and computation, 4(8), pp. 1378-1385. Washington, D.C.: American Chemical Society 10.1021/ct800122x

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