Miguel Machuqueiro

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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
M Soledade C S SantosProf Auxiliar, FCULVerified 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
Patrícia FN FaíscaDepartment of Physics, Faculty of Sciences, University of LisbonVerified 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
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
Paulo J. CostaBioISI – Biosystems & Integrative Sciences Institute, Faculty of Sciences, University of LisboaVerified email at fc.ul.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	355	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	169	2020
Zn-proline catalyzed direct aldol reaction in aqueous media T Darbre, M Machuqueiro Chemical communications, 1090-1091, 2003	148	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	146	2006
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	108	2005
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	107	2010
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	94	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	81	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	76	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	69	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	67	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	64	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	58	2017
Zinc–proline catalyzed pathway for the formation of sugars J Kofoed, M Machuqueiro, JL Reymond, T Darbre Chemical communications, 1540-1541, 2004	56	2004
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	48	2012
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	45	2018
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	44	2018
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	43	2018
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	43	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	42	2015

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