Sergio F. Sousa
Sergio F. Sousa
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General performance of density functionals
SF Sousa, PA Fernandes, MJ Ramos
The Journal of Physical Chemistry A 111 (42), 10439-10452, 2007
11072007
Protein–ligand docking: current status and future challenges
SF Sousa, PA Fernandes, MJ Ramos
Proteins: Structure, Function, and Bioinformatics 65 (1), 15-26, 2006
10092006
Protein-ligand docking in the new millennium–a retrospective of 10 years in the field
SF Sousa, AJM Ribeiro, JTS Coimbra, RPP Neves, SA Martins, N Moorthy, ...
Current medicinal chemistry 20 (18), 2296-2314, 2013
2082013
Farnesyltransferase inhibitors: a detailed chemical view on an elusive biological problem
SF Sousa, PA Fernandes, MJ Ramos
Current medicinal chemistry 15 (15), 1478-1492, 2008
1462008
The carboxylate shift in zinc enzymes: a computational study
SF Sousa, PA Fernandes, MJ Ramos
Journal of the American Chemical Society 129 (5), 1378-1385, 2007
1412007
Receptor-based virtual screening protocol for drug discovery
NM Cerqueira, D Gesto, EF Oliveira, D Santos-Martins, NF Brás, ...
Archives of biochemistry and biophysics 582, 56-67, 2015
872015
Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms
SF Sousa, AJM Ribeiro, RPP Neves, NF Brás, NM Cerqueira, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 7 (2), e1281, 2017
812017
Analysis of zinc‐ligand bond lengths in metalloproteins: trends and patterns
B Tamames, SF Sousa, J Tamames, PA Fernandes, MJ Ramos
Proteins: Structure, Function, and Bioinformatics 69 (3), 466-475, 2007
742007
Farnesyltransferase—new insights into the zinc-coordination sphere paradigm: evidence for a carboxylate-shift mechanism
SF Sousa, PA Fernandes, MJ Ramos
Biophysical journal 88 (1), 483-494, 2005
672005
Virtual screening in drug design and development
S F Sousa, N MFSA Cerqueira, P A Fernandes, M Joao Ramos
Combinatorial chemistry & high throughput screening 13 (5), 442-453, 2010
632010
The zinc proteome: a tale of stability and functionality
SF Sousa, AB Lopes, PA Fernandes, MJ Ramos
Dalton Transactions, 7946-7956, 2009
572009
Unraveling the mechanism of the farnesyltransferase enzyme
SF Sousa, PA Fernandes, MJ Ramos
JBIC Journal of Biological Inorganic Chemistry 10 (1), 3-10, 2005
572005
Computational alanine scanning mutagenesis: MM-PBSA vs TI
SA Martins, MAS Perez, IS Moreira, SF Sousa, MJ Ramos, PA Fernandes
Journal of chemical theory and computation 9 (3), 1311-1319, 2013
552013
Computational enzymatic catalysis–clarifying enzymatic mechanisms with the help of computers
SF Sousa, PA Fernandes, MJ Ramos
Physical Chemistry Chemical Physics 14 (36), 12431-12441, 2012
542012
Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for zinc complexes
SF Sousa, ES Carvalho, DM Ferreira, IS Tavares, PA Fernandes, ...
Journal of computational chemistry 30 (16), 2752-2763, 2009
512009
Theoretical studies on farnesyltransferase: The distances paradox explained
SF Sousa, PA Fernandes, MJ Ramos
PROTEINS: Structure, Function, and Bioinformatics 66 (1), 205-218, 2007
442007
Theoretical studies on farnesyl transferase: Evidence for thioether product coordination to the active‐site zinc sphere
SF Sousa, PA Fernandes, MJ Ramos
Journal of computational chemistry 28 (7), 1160-1168, 2007
392007
Farnesyltransferase inhibitors: a comprehensive review based on quantitative structural analysis
N SHN Moorthy, S F Sousa, M J Ramos, P A Fernandes
Current medicinal chemistry 20 (38), 4888-4923, 2013
372013
Comparative assessment of theoretical methods for the determination of geometrical properties in biological zinc complexes
SF Sousa, PA Fernandes, MJ Ramos
The Journal of Physical Chemistry B 111 (30), 9146-9152, 2007
362007
Prediction of solvation free energies with thermodynamic integration using the general amber force field
SA Martins, SF Sousa, MJ Ramos, PA Fernandes
Journal of chemical theory and computation 10 (8), 3570-3577, 2014
352014
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