about
A Flow Cytometric and Computational Approaches to Carbapenems Affinity to the Different Types of CarbapenemasesParameters for Molecular Dynamics Simulations of Manganese-Containing Metalloproteins.Virtual screening in drug design and development.Farnesyltransferase--new insights into the zinc-coordination sphere paradigm: evidence for a carboxylate-shift mechanism.Receptor-based virtual screening protocol for drug discovery.Unraveling the mechanism of the farnesyltransferase enzyme.Protein-ligand docking: current status and future challenges.General performance of density functionals.Farnesyltransferase inhibitors: a detailed chemical view on an elusive biological problem.Direct covalent modification as a strategy to inhibit nuclear factor-kappa B.Computational enzymatic catalysis--clarifying enzymatic mechanisms with the help of computers.Farnesyltransferase inhibitors: a comprehensive review based on quantitative structural analysis.Molecular dynamic simulations and structure-based pharmacophore development for farnesyltransferase inhibitors discovery.HMG-CoA Reductase inhibitors: an updated review of patents of novel compounds and formulations (2011-2015).Detection of farnesyltransferase interface hot spots through computational alanine scanning mutagenesis.Prediction of Solvation Free Energies with Thermodynamic Integration Using the General Amber Force Field.Computational Alanine Scanning Mutagenesis: MM-PBSA vs TI.Structural and dynamics analysis of matrix metalloproteinases MMP-2 complexed with chemically modified tetracyclines (CMTs).Gas-phase geometry optimization of biological molecules as a reasonable alternative to a continuum environment description: fact, myth, or fiction?Molecular dynamics simulations on the critical states of the farnesyltransferase enzyme.Biomembrane simulations of 12 lipid types using the general amber force field in a tensionless ensemble.Study of human salivary proline-rich proteins interaction with food tannins.Improving the Catalytic Power of the DszD Enzyme for the Biodesulfurization of Crude Oil and Derivatives.Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes.The search for the mechanism of the reaction catalyzed by farnesyltransferase.The carboxylate shift in zinc enzymes: a computational study.New designs for MRI contrast agents.Transport Properties of Light Gases in Nanochannels of L-Leu-L-Ser Dipeptide Crystals: A Comparative Study by Molecular Dynamics SimulationsUnderstanding the Catalytic Machinery and the Reaction Pathway of the Malonyl-Acetyl Transferase Domain of Human Fatty Acid SynthaseApplication of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanismsBinding mode of conformations and structure-based pharmacophore development for farnesyltransferase inhibitorsImproving the Biodesulfurization of Crude Oil and Derivatives: A QM/MM Investigation of the Catalytic Mechanism of NADH-FMN Oxidoreductase (DszD)Molecular Dynamics Analysis of FAAH Complexed with AnandamideRelationship between Enzyme/Substrate Properties and Enzyme Efficiency in HydrolasesClassification study of solvation free energies of organic molecules using machine learning techniquesEnzymatic “tricks”: Carboxylate shift and sulfur shiftMolecular dynamics analysis of a series of 22 potential farnesyltransferase substrates containing a CaaX-motifChemically Modified Tetracyclines as Inhibitors of MMP-2 Matrix Metalloproteinase: A Molecular and Structural StudyIn silico Based Structural Analysis of Some Piperidine Analogs as Farnesyltransferase InhibitorsDetailed Atomistic Analysis of the HIV-1 Protease Interface
P50
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P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Sérgio F Sousa
@es
Sérgio F. Sousa
@en
Sérgio F. Sousa
@nl
Sérgio F. Sousa
@sl
type
label
Sérgio F Sousa
@es
Sérgio F. Sousa
@en
Sérgio F. Sousa
@nl
Sérgio F. Sousa
@sl
altLabel
Sergio F. M. Sousa
@en
prefLabel
Sérgio F Sousa
@es
Sérgio F. Sousa
@en
Sérgio F. Sousa
@nl
Sérgio F. Sousa
@sl
P106
P1153
35300847400
P21
P2456
P31
P496
0000-0002-6560-5284
P569
2000-01-01T00:00:00Z