Objects related with this person

Ligand binding affinities from MD simulations.

Computational study of the influence of solvent on (16)O/(18)O equilibrium isotope effects in phosphate deprotonation reactions.

The catalytic power of ketosteroid isomerase investigated by computer simulation.

C2-symmetric inhibitors of Plasmodium falciparum plasmepsin II: synthesis and theoretical predictions.

Computational modelling of the open-state Kv 1.5 ion channel block by bupivacaine.

Structure-activity relationship for extracellular block of K+ channels by tetraalkylammonium ions.

Free energy calculations and ligand binding.

Potent inhibitors of the Plasmodium falciparum enzymes plasmepsin I and II devoid of cathepsin D inhibitory activity.

Design, synthesis, and computational affinity prediction of ester soft drugs as inhibitors of dihydrofolate reductase from Pneumocystis carinii.

Binding affinity prediction with different force fields: Examination of the linear interaction energy method.

Comparative analysis of putative agonist-binding modes in the human A1 adenosine receptor.

Computational prediction of structure, substrate binding mode, mechanism, and rate for a malaria protease with a novel type of active site.

Resolving the energy paradox of chaperone/usher-mediated fibre assembly.

Exploring blocker binding to a homology model of the open hERG K+ channel using docking and molecular dynamics methods.

Mechanism of peptide bond synthesis on the ribosome.

Synthesis of malarial plasmepsin inhibitors and prediction of binding modes by molecular dynamics simulations.

Probing the effect of point mutations at protein-protein interfaces with free energy calculations.

Free energy calculations show that acidic P1 variants undergo large pK(a) shifts upon binding to trypsin.

Analysis of predictions for the catalytic mechanism of ribosomal peptidyl transfer.

Catalysis and linear free energy relationships in aspartic proteases.

Continuum solvation models in the linear interaction energy method.

Absolute and relative entropies from computer simulation with applications to ligand binding.

Inhibitor Binding to the Plasmepsin IV Aspartic Protease from Plasmodium falciparum.

Computational Study of the Binding Affinity and Selectivity of the Bacterial Ammonium Transporter AmtB.



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