Miguel Machuqueiro

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Diogo Vila ViçosaData Scientist, Schréder HyperionVerified email at schreder.com
António M. BaptistaPrincipal Investigator, ITQB NOVA, Instituto de Tecnologia Química e Biológica António Xavier, Universidade Nova de LisboaVerified email at itqb.unl.pt
Pedro B. P. S. ReisBayer AGVerified email at bayer.com
Tamis Darbreuniversity of bernVerified email at dcb.unibe.ch
Rita PachecoInstituto Superior de Engenharia de Lisboa (ISEL); BioISI/FCULVerified email at deq.isel.pt
Sara R. R. CamposInstituto de Tecnologia Química e Biológica António XavierVerified email at itqb.unl.pt
amelia rauterUniversidade de LisboaVerified email at fc.ul.pt
Patrícia FN FaíscaDepartment of Physics, Faculty of Sciences, University of LisbonVerified email at fc.ul.pt
Luís C. S. FilipeITQB-UNLVerified email at infosistema.com
Hugo A F SantosBioISI - Biosystems & Integrative Sciences InstituteVerified email at fc.ul.pt
Ana S. MestreCentro de Química Estrutural, Faculdade de Ciências, Universidade de Lisboa, 1749-016 LisboaVerified email at fc.ul.pt
Paulo J. CostaBioISI – Biosystems & Integrative Sciences Institute, Faculty of Sciences, University of LisboaVerified email at fc.ul.pt
Filomena MartinsCentro de Química Estrutural, Dep. de Química e Bioquímica, Faculdade de Ciências, Univ. de LisboaVerified email at ciencias.ulisboa.pt
Claudio M SoaresFull Professor, ITQB NOVA, Instituto de Tecnologia Química e Biológica António Xavier, UniversidadeVerified email at itqb.unl.pt
Ana Sofia Fernandes OliveiraSchool of Biochemistry & Center for Computational Chemistry, University of Bristol, UKVerified email at bristol.ac.uk
Ruben Elvas-LeitaoProfessor of Chemistry, Instituto Superior de Engenharia de LisboaVerified email at deq.isel.ipl.pt
Jean-Louis ReymondUniversity of BernVerified email at unibe.ch
Catarina A. Carvalheda dos SantosIsomorphic LabsVerified email at google.com
Filipe Vilas-BoasSea4Us - Biotecnologia e Recursos Marinhos, LdaVerified email at sea4us.pt
L. F. VeirosCentro de Química Estrutural; Instituto Superior Técnico; Universidade de LisboaVerified email at ist.utl.pt

Miguel Machuqueiro

BioISI, DQB, Faculdade de Ciências, Universidade de Lisboa

Verified email at ciencias.ulisboa.pt - Homepage

Computational Biophysics Molecular Modeling and Simulation pH Effects on Molecular Structure and Binding


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The multi-factorial nature of clinical multidrug resistance in cancer YG Assaraf, A Brozovic, AC Gonçalves, D Jurkovicova, A Linē, ... Drug resistance updates 46, 100645, 2019	394	2019
Improvement of conventional anti-cancer drugs as new tools against multidrug resistant tumors S Dallavalle, V Dobričić, L Lazzarato, E Gazzano, M Machuqueiro, ... Drug Resistance Updates 50, 100682, 2020	195	2020
Zn-proline catalyzed direct aldol reaction in aqueous media T Darbre, M Machuqueiro Chemical communications, 1090-1091, 2003	150	2003
Constant-pH molecular dynamics with ionic strength effects: Protonation− conformation coupling in decalysine M Machuqueiro, AM Baptista The Journal of Physical Chemistry B 110 (6), 2927-2933, 2006	147	2006
Constant-pH molecular dynamics simulations reveal a β-rich form of the human prion protein SRR Campos, M Machuqueiro, AM Baptista The Journal of Physical Chemistry B 114 (39), 12692-12700, 2010	112	2010
On the use of different dielectric constants for computing individual and pairwise terms in Poisson− Boltzmann studies of protein ionization equilibrium VH Teixeira, CA Cunha, M Machuqueiro, ASF Oliveira, BL Victor, ... The journal of physical chemistry B 109 (30), 14691-14706, 2005	110	2005
Acidic range titration of HEWL using a constant‐pH molecular dynamics method M Machuqueiro, AM Baptista Proteins: Structure, Function, and Bioinformatics 72 (1), 289-298, 2008	96	2008
A Selective Direct Aldol Reaction in Aqueous Media Catalyzed byZinc–Proline R Fernandez‐Lopez, J Kofoed, M Machuqueiro, T Darbre European journal of organic chemistry 2005 (24), 5268-5276, 2005	83	2005
Is the prediction of pK_a values by constant‐pH molecular dynamics being hindered by inherited problems? M Machuqueiro, AM Baptista Proteins: Structure, Function, and Bioinformatics 79 (12), 3437-3447, 2011	77	2011
Molecular Dynamics at Constant pH and Reduction Potential: Application to Cytochrome c₃ M Machuqueiro, AM Baptista Journal of the American Chemical Society 131 (35), 12586-12594, 2009	72	2009
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
The pH-dependent conformational states of kyotorphin: a constant-pH molecular dynamics study M Machuqueiro, AM Baptista Biophysical journal 92 (6), 1836-1845, 2007	65	2007
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
Zinc–proline catalyzed pathway for the formation of sugars J Kofoed, M Machuqueiro, JL Reymond, T Darbre Chemical communications, 1540-1541, 2004	58	2004
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
Apple tree branches derived activated carbons for the removal of β-blocker atenolol SCR Marques, AS Mestre, M Machuqueiro, AŽ Gotvajn, M Marinšek, ... Chemical Engineering Journal 345, 669-678, 2018	51	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
The lysosomotropic activity of hydrophobic weak base drugs is mediated via their intercalation into the lysosomal membrane M Stark, TFD Silva, G Levin, M Machuqueiro, YG Assaraf Cells 9 (5), 1082, 2020	46	2020
Isorhamnetin derivatives and piscidic acid for hypercholesterolemia: cholesterol permeability, HMG-CoA reductase inhibition, and docking studies A Ressaissi, N Attia, PL Falé, R Pacheco, BL Victor, M Machuqueiro, ... Archives of Pharmacal Research, 1-9, 2017	46	2017
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

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