New scoring functions for virtual screening from molecular dynamics simulations with a quantum-refined force-field (QRFF-MD). Application to cyclin-dependent kinase 2
- Ph. Ferrara
- A. Curioni
- et al.
- 2005
- J. Chem. Inf. Model.
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6 results for T. Mordasini
Enhancing the accuracy of virtual screening: Molecular dynamics with quantum-refined force fields
- Alessandro Curioni
- Tiziana Mordasini
- et al.
- 2005
- J. Comput. Aided Mol. Des.
The binding mode of progesterone to its receptor deduced from molecular dynamics simulations
- Tiziana Mordasini
- Alessandro Curioni
- et al.
- 2003
- ChemBioChem
Why do divalent metal ions either promote or inhibit enzymatic reactions? The case of BamHI restriction endonuclease from combined quantum-classical simulations
- Tiziana Mordasini
- Alessandro Curioni
- et al.
- 2003
- Journal of Biological Chemistry
Studies in the assessment of folding quality for protein modeling and structure prediction
- Barry Robson
- Tiziana Mordasini
- et al.
- 2002
- Journal of Proteome Research
DFT-based molecular dynamics as a new tool for computational biology: First applications and perspective
- W. Andreoni
- A. Curioni
- et al.
- 2001
- IBM J. Res. Dev