Maria João Ramos

发表

Pedro Alexandrino Fernandes, Alexandra T. P. Carvalho, A. T. Marques, 2003, J. Comput. Aided Mol. Des..

Comparison of Particulate Matter Inhalation for Users of Different Transport Modes in Lisbon

Maria João Ramos, Ana S. Vasconcelos, Marta V. Faria, 2015 .

Calculation of distribution coefficients in the SAMPL5 challenge from atomic solvation parameters and surface areas

Pedro Alexandrino Fernandes, Maria João Ramos, Diogo Santos-Martins, 2016, Journal of Computer-Aided Molecular Design.

Maria João Ramos, Nuno M F S A Cerqueira, Pedro A Fernandes, 2017, Interdisciplinary Sciences: Computational Life Sciences.

Computational enzymatic catalysis--clarifying enzymatic mechanisms with the help of computers.

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2012, Physical chemistry chemical physics : PCCP.

Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for zinc complexes

Pedro Alexandrino Fernandes, Maria João Ramos, José A. N. F. Gomes, 2009, J. Comput. Chem..

A molecular modeling study of inhibitors of nuclear factor kappa-B (p50) – DNA binding

Maria João Ramos, Rakesh K. Sharma, Vineet Pande, 2003, J. Comput. Aided Mol. Des..

QM/QM study of the coverage effects on the adsorption of amino‐cyclopentene at the Si(100) surface

Hugo R. R. Santos, Maria João Ramos, José A. N. F. Gomes, 2006, J. Comput. Chem..

Virtual screening of compound libraries.

Maria João Ramos, Nuno M F S A Cerqueira, Pedro A Fernandes, 2009, Methods in molecular biology.

Mechanistic studies on the formation of glycosidase‐substrate and glycosidase‐inhibitor covalent intermediates

Pedro Alexandrino Fernandes, Maria João Ramos, Natércia F. Brás, 2008, J. Comput. Chem..

Virtual screening in drug design and development.

Maria João Ramos, Pedro A Fernandes, Sérgio F Sousa, 2010, Combinatorial chemistry & high throughput screening.

Role of the variable active site residues in the function of thioredoxin family oxidoreductases

Pedro Alexandrino Fernandes, Alexandra T. P. Carvalho, Maria João Ramos, 2009, J. Comput. Chem..

molUP: A VMD plugin to handle QM and ONIOM calculations using the gaussian software

Maria João Ramos, Nuno M. F. S. A. Cerqueira, Henrique S. Fernandes, 2018, J. Comput. Chem..

The search for a new model structure of β-Factor XIIa

Maria João Ramos, André Melo, Nathalie Reuter, 2001, J. Comput. Aided Mol. Des..

Theoretical study of ribonucleotide reductase mechanism‐based inhibition by 2′‐azido‐2′‐deoxyribonucleoside 5′‐diphosphates

Pedro Alexandrino Fernandes, Maria João Ramos, Susana Pereira, 2004, J. Comput. Chem..

Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for zinc complexes

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2009, J. Comput. Chem..

Computational studies of new potential antimalarial compounds – Stereoelectronic complementarity with the receptor

Maria João Ramos, Carlos M. M. Afonso, César Portela, 2003, J. Comput. Aided Mol. Des..

New Parameters for Higher Accuracy in the Computation of Binding Free Energy Differences upon Alanine Scanning Mutagenesis on Protein-Protein Interfaces

Pedro Alexandrino Fernandes, Maria João Ramos, João T. S. Coimbra, 2017, J. Chem. Inf. Model..

AutoDock4Zn: An Improved AutoDock Force Field for Small-Molecule Docking to Zinc Metalloproteins

Arthur J. Olson, Maria João Ramos, Diogo Santos-Martins, 2014, J. Chem. Inf. Model..

Computational alanine scanning mutagenesis—An improved methodological approach

Pedro Alexandrino Fernandes, Irina S. Moreira, Maria João Ramos, 2007, J. Comput. Chem..

Protein–protein docking dealing with the unknown

Pedro Alexandrino Fernandes, Irina S. Moreira, Maria João Ramos, 2009, J. Comput. Chem..

Protein–ligand docking: Current status and future challenges

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2006, Proteins.

Theoretical studies on farnesyl transferase: Evidence for thioether product coordination to the active‐site zinc sphere

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2007, J. Comput. Chem..

Determination of the ΔpKa between the active site cysteines of thioredoxin and DsbA

Pedro Alexandrino Fernandes, Alexandra T. P. Carvalho, Maria João Ramos, 2006, J. Comput. Chem..

Parameters for molecular dynamics simulations of iron‐sulfur proteins

Alexandra T. P. Carvalho, Maria João Ramos, Ana F. S. Teixeira, 2013, J. Comput. Chem..

Byte Structure Variable Length Coding (BS-VLC): A New Specific Algorithm Applied in the Compression of Trajectories Generated by Molecular Dynamics

Maria João Ramos, André Melo, André T. Puga, 2000, J. Chem. Inf. Comput. Sci..

Unraveling the mechanism of the farnesyltransferase enzyme

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2004, JBIC Journal of Biological Inorganic Chemistry.

General performance of density functionals.

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2007, The journal of physical chemistry. A.

The Catalytic Mechanism of the Pyridoxal-5'-phosphate-Dependent Enzyme, Histidine Decarboxylase: A Computational Study.

Maria João Ramos, Nuno M F S A Cerqueira, Henrique S. Fernandes, 2017, Chemistry.

Molecular dynamics simulations of the amyloid-beta binding alcohol dehydrogenase (ABAD) enzyme.

Maria João Ramos, Pedro A Fernandes, P. Fernandes, 2008, Bioorganic & medicinal chemistry.

Farnesyltransferase inhibitors: a detailed chemical view on an elusive biological problem.

Maria João Ramos, Pedro A Fernandes, Sérgio F Sousa, 2008, Current medicinal chemistry.

Computational studies on class I ribonucleotide reductase: understanding the mechanisms of action and inhibition of a cornerstone enzyme for the treatment of cancer

Pedro Alexandrino Fernandes, Maria João Ramos, Susana Pereira, 2005, European Biophysics Journal.

Molecular dynamics simulations on the critical states of the farnesyltransferase enzyme.

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2009, Bioorganic & medicinal chemistry.

Enzyme flexibility and the catalytic mechanism of farnesyltransferase: targeting the relation.

Maria João Ramos, Pedro A Fernandes, Sérgio F Sousa, 2008, The journal of physical chemistry. B.

Detailed atomistic analysis of the HIV-1 protease interface.

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2011, The journal of physical chemistry. B.

Farnesyltransferase--new insights into the zinc-coordination sphere paradigm: evidence for a carboxylate-shift mechanism.

Maria João Ramos, Pedro A Fernandes, Sérgio F Sousa, 2005, Biophysical journal.

Theoretical study on the inhibition of ribonucleotide reductase by 2'-mercapto-2'-deoxyribonucleoside-5'-diphosphates.

Pedro Alexandrino Fernandes, Maria João Ramos, Susana Pereira, 2005, Journal of the American Chemical Society.

Molecular determinants of ligand specificity in family 11 carbohydrate binding modules – an NMR, X‐ray crystallography and computational chemistry approach

Pedro Alexandrino Fernandes, Maria João Ramos, Natércia F. Brás, 2008, The FEBS journal.

Vinylcatechin dimers are much better copigments for anthocyanins than catechin dimer procyanidin b3.

Maria João Ramos, Natércia F. Brás, Olivier Dangles, 2010, Journal of agricultural and food chemistry.

Ribonucleotide activation by enzyme ribonucleotide reductase: Understanding the role of the enzyme

Pedro Alexandrino Fernandes, Maria João Ramos, Nuno M F S A Cerqueira, 2004, Journal of computational chemistry.

Dehydration of ribonucleotides catalyzed by ribonucleotide reductase: the role of the enzyme.

Pedro Alexandrino Fernandes, Maria João Ramos, Nuno M F S A Cerqueira, 2006, Biophysical journal.

The carboxylate shift in zinc enzymes: a computational study.

Maria João Ramos, Pedro A Fernandes, Sérgio F Sousa, 2007, Journal of the American Chemical Society.

Are hot-spots occluded from water?

Pedro Alexandrino Fernandes, Maria João Ramos, Irina Sousa Moreira, 2014, Journal of biomolecular structure & dynamics.

Theoretical studies on farnesyltransferase: The distances paradox explained

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2006, Proteins.

Theoretical studies on the mode of inhibition of ribonucleotide reductase by 2'-substituted substrate analogues.

Pedro Alexandrino Fernandes, Maria João Ramos, 2003, Chemistry.

The Accuracy of Density Functional Theory in the Description of Cation-π and π-Hydrogen Bond Interactions.

Pedro Alexandrino Fernandes, Maria João Ramos, Ana Rute Neves, 2011, Journal of chemical theory and computation.

Prediction of Solvation Free Energies with Thermodynamic Integration Using the General Amber Force Field.

Maria João Ramos, Pedro A Fernandes, Silvia A. Martins, 2014, Journal of chemical theory and computation.

Theoretical studies on the mechanism of inhibition of Ribonucleotide Reductase by (E)-2'-Fluoromethylene-2'-deoxycitidine-5'-diphosphate.

Pedro Alexandrino Fernandes, Maria João Ramos, P. Fernandes, 2003, Journal of the American Chemical Society.

Inhibition of pancreatic elastase by polyphenolic compounds.

Maria João Ramos, Natércia F. Brás, Pedro A Fernandes, 2010, Journal of agricultural and food chemistry.

The search for the mechanism of the reaction catalyzed by farnesyltransferase.

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2009, Chemistry.

Comparative assessment of theoretical methods for the determination of geometrical properties in biological zinc complexes.

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2007, The journal of physical chemistry. B.

Understanding the binding of procyanidins to pancreatic elastase by experimental and computational methods.

Maria João Ramos, Natércia F. Brás, Pedro A Fernandes, 2010, Biochemistry.

Analysis of zinc‐ligand bond lengths in metalloproteins: Trends and patterns

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2007, Proteins.