Publications

2015 June 15

Steroid hydroxylation by basidiomycete peroxygenases: a combined experimental and computational study

2015 May 15

Basidiomycete DyPs: Genomic diversity, structural-functional aspects, reaction mechanism and environmental significance

2015 April 29

Improving the oxidative stability of a high redox potential fungal peroxidase by rational design

2015 April 16

Insights into Laccase Engineering from Molecular Simulations: Toward a Binding-Focused Strategy

2015 March 1

Catalytic surface radical in dye-decolorizing peroxidase: a computational, spectroscopic and site-directed mutagenesis study

2015 January 6

Unveiling prolyl oligopeptidase ligand migration by comprehensive computational techniques

2014 December 1

Structural implications of the C-terminal tail in the catalytic and stability properties of manganese peroxidases from ligninolytic fungi

2014 January 21

Atomic level rendering of DNA-drug encounter

2014 January 14

Monte Carlo Free Ligand Diffusion with Markov State Model Analysis and Absolute Binding Free Energy Calculations

2012 March 13

Exploration of Protein Conformational Change with PELE and Meta-Dynamics

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Antibodies Antigens Docking Drug Repurposing Enzyme Directed Evolution Enzyme profiling Induced fit MD MM/QM Molecular Dynamics PELE PELE-DNA/RNA Peptides PPI RNA Software Development Target Profiling