Hydrophobic but Water-Friendly: Favorable Water–Perfluoromethyl Interactions Promote Hydration Shell Defects
Robalo, João R, Streacker, Louis M, Mendes de Oliveira, Denilson, Imhof, Petra, Ben-Amotz, Dor, Verde, Ana Vila
Published in Journal of the American Chemical Society (09.10.2019)
Published in Journal of the American Chemical Society (09.10.2019)
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Behavior of Fluorescent Cholesterol Analogues Dehydroergosterol and Cholestatrienol in Lipid Bilayers: A Molecular Dynamics Study
Robalo, João R, do Canto, António M. T. Martins, Carvalho, A. J. Palace, Ramalho, J. P. Prates, Loura, Luís M. S
Published in The journal of physical chemistry. B (16.05.2013)
Published in The journal of physical chemistry. B (16.05.2013)
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Diphenylhexatriene membrane probes DPH and TMA-DPH: A comparative molecular dynamics simulation study
do Canto, António M.T.M., Robalo, João R., Santos, Patrícia D., Carvalho, Alfredo J. Palace, Ramalho, J.P. Prates, Loura, Luís M.S.
Published in Biochimica et biophysica acta (01.11.2016)
Published in Biochimica et biophysica acta (01.11.2016)
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Quantifying how step-wise fluorination tunes local solute hydrophobicity, hydration shell thermodynamics and the quantum mechanical contributions of solute-water interactions
Robalo, João R, Mendes de Oliveira, Denilson, Imhof, Petra, Ben-Amotz, Dor, Vila Verde, Ana
Published in Physical chemistry chemical physics : PCCP (21.10.2020)
Published in Physical chemistry chemical physics : PCCP (21.10.2020)
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Unexpected trends in the hydrophobicity of fluorinated amino acids reflect competing changes in polarity and conformationElectronic supplementary information (ESI) available: Description of force fields and simulation details, hydration free energies, electrostatic potential in the vicinity of amino acid side chains, linear models to reproduce the calculated hydration free energies, radial distribution functions, conformational changes in fluorinated side chains. AMBER-format force fields for mo
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Influence of the sterol aliphatic side chain on membrane properties: a molecular dynamics studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp03097h
Robalo, João R, Ramalho, J. P. Prates, Huster, Daniel, Loura, Luís M. S
Year of Publication 26.08.2015
Year of Publication 26.08.2015
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