15 results on '"Maria João Ramos"'
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2. molUP: A VMD plugin to handle QM and ONIOM calculations using the gaussian software.
3. Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes.
4. Parameters for molecular dynamics simulations of iron-sulfur proteins.
5. Protein-protein docking dealing with the unknown.
6. Role of the variable active site residues in the function of thioredoxin family oxidoreductases.
7. Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for zinc complexes.
8. Mechanistic studies on the formation of glycosidase-substrate and glycosidase-inhibitor covalent intermediates.
9. Computational alanine scanning mutagenesis - An improved methodological approach.
10. Theoretical studies on farnesyl transferase: Evidence for thioether product coordination to the active-site zinc sphere.
11. Determination of the pKa between the active site cysteines of thioredoxin and DsbA.
12. QM/QM study of the coverage effects on the adsorption of amino-cyclopentene at the Si(100) surface.
13. Mechanism for ribonucleotide reductase inactivation by the anticancer drug gemcitabine.
14. Ribonucleotide activation by enzyme ribonucleotide reductase: Understanding the role of the enzyme.
15. Theoretical study of ribonucleotide reductase mechanism-based inhibition by 2-azido-2-deoxyribonucleoside 5-diphosphates.
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