| Dinuclear Zinc–N‐Heterocyclic Carbene Complexes for Either the Controlled Ring‐Opening Polymerization of Lactide or the Controlled Degradation of Polylactide Under Mild Conditions C Fliedel, D Vila‐Viçosa, MJ Calhorda, S Dagorne, T Avilés ChemCatChem 6 (5), 1357-1367, 2014 | 119 | 2014 |
| pKa Values of Titrable Amino Acids at the Water/Membrane Interface VH Teixeira, D Vila-Viçosa, PBPS Reis, M Machuqueiro Journal of Chemical Theory and Computation 12 (3), 930-934, 2016 | 70 | 2016 |
| Targeting Type 2 Diabetes with C-Glucosyl Dihydrochalcones as Selective Sodium Glucose Co-Transporter 2 (SGLT2) Inhibitors: Synthesis and Biological Evaluation AR Jesus, D Vila-Viçosa, M Machuqueiro, AP Marques, TM Dore, ... Journal of medicinal chemistry 60 (2), 568-579, 2017 | 61 | 2017 |
| Luminescent Di‐and Trinuclear Boron Complexes Based on Aromatic Iminopyrrolyl Spacer Ligands: Synthesis, Characterization, and Application in OLEDs D Suresh, CSB Gomes, PS Lopes, CA Figueira, B Ferreira, PT Gomes, ... Chemistry–A European Journal 21 (25), 9133-9149, 2015 | 53 | 2015 |
| The impact of using single atomistic long-range cutoff schemes with the GROMOS 54A7 force field TFD Silva, D Vila-Viçosa, PBPS Reis, BL Victor, M Diem, C Oostenbrink, ... Journal of chemical theory and computation 14 (11), 5823-5833, 2018 | 51 | 2018 |
| Recent Developments on N-Heterocyclic Carbene Supported Zinc Complexes: Synthesis and Use in Catalysis S Dagorne Synthesis 50 (18), 3662-3670, 2018 | 49 | 2018 |
| Reversibility of prion misfolding: insights from constant-pH molecular dynamics simulations D Vila-Vicosa, SRR Campos, AM Baptista, M Machuqueiro The Journal of Physical Chemistry B 116 (30), 8812-8821, 2012 | 49 | 2012 |
| Differential targeting of membrane lipid domains by caffeic acid and its ester derivatives HAL Filipe, C Sousa, JT Marques, D Vila-Vicosa, A de Granada-Flor, ... Free Radical Biology and Medicine 115, 232-245, 2018 | 46 | 2018 |
| Constant-pH MD simulations of DMPA/DMPC lipid bilayers HAF Santos, D Vila-Viçosa, VH Teixeira, AM Baptista, M Machuqueiro Journal of Chemical Theory and Computation 11 (12), 5973-5979, 2015 | 46 | 2015 |
| Sugar-based bactericides targeting phosphatidylethanolamine-enriched membranes C Dias, JP Pais, R Nunes, MT Blázquez-Sánchez, JT Marquês, ... Nature Communications 9 (1), 4857, 2018 | 41 | 2018 |
| Boron complexes of aromatic ring fused iminopyrrolyl ligands: synthesis, structure, and luminescence properties D Suresh, B Ferreira, PS Lopes, CSB Gomes, P Krishnamoorthy, ... Dalton Transactions 45 (39), 15603-15620, 2016 | 41 | 2016 |
| Halogen bonding: an underestimated player in membrane–ligand interactions RS Nunes, D Vila-Viçosa, PJ Costa Journal of the American Chemical Society 143 (11), 4253-4267, 2021 | 40 | 2021 |
| Conformational study of GSH and GSSG using constant-pH molecular dynamics simulations D Vila-Vicosa, VH Teixeira, HAF Santos, M Machuqueiro The Journal of Physical Chemistry B 117 (25), 7507-7517, 2013 | 39 | 2013 |
| Halogen bonding in halocarbon-protein complexes and computational tools for rational drug design PJ Costa, R Nunes, D Vila-Viçosa Expert Opinion on Drug Discovery 14 (8), 805-820, 2019 | 38 | 2019 |
| PypKa: A Flexible Python Module for Poisson–Boltzmann-Based pKa Calculations PBPS Reis, D Vila-Vicosa, W Rocchia, M Machuqueiro Journal of chemical information and modeling 60 (10), 4442-4448, 2020 | 37 | 2020 |
| Membrane-Induced pKa Shifts in wt-pHLIP and Its L16H Variant D Vila-Viçosa, TFD Silva, G Slaybaugh, YK Reshetnyak, OA Andreev, ... Journal of chemical theory and computation 14 (6), 3289-3297, 2018 | 37 | 2018 |
| A Simulated Intermediate State for Folding and Aggregation Provides Insights into ΔN6 β2-Microglobulin Amyloidogenic Behavior SG Estácio, H Krobath, D Vila-Viçosa, M Machuqueiro, EI Shakhnovich, ... PLoS computational biology 10 (5), e1003606, 2014 | 37 | 2014 |
| Coordination-driven self-assembly of thiocyanate complexes of Co (II), Ni (II) and Cu (II) with picolinamide: a structural and DFT study M Đaković, D Vila-Vicosa, MJ Calhorda, Z Popović CrystEngComm 13 (19), 5863-5871, 2011 | 36 | 2011 |
| Constant-pH MD simulations of an oleic acid bilayer D Vila-Vicosa, VH Teixeira, AM Baptista, M Machuqueiro Journal of Chemical Theory and Computation 11 (5), 2367-2376, 2015 | 35 | 2015 |
| Protonation of dmpc in a bilayer environment using a linear response approximation VH Teixeira, D Vila-Viçosa, AM Baptista, M Machuqueiro Journal of Chemical Theory and Computation 10 (5), 2176-2184, 2014 | 35 | 2014 |
Miguel MachuqueiroBioISI, DQB, Faculdade de Ciências, Universidade de LisboaVerified email at ciencias.ulisboa.pt
