Publications

2010 October 12

Temperature Effects on Donor-Acceptor Couplings in Peptides. A Combined Quantum Mechanics and Molecular Dynamics Study

2010 June 1

QM/MM methods: looking inside heme proteins biochemistry

2010 April 30

Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility

2005 November 1

PELE: Protein Energy Landscape Exploration. A Novel Monte Carlo Based Technique

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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