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High-throughput free energies and water maps for drug discovery through molecular density functional theory
Sohvi Luukkonen
,
Luc Belloni
,
Daniel Borgis
,
Maximilien Levesque
6ème workshop AMMIB, May 2018, Evry, France
Communication dans un congrès
cea-02340016v1
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Hydration free energies and solvation structures with molecular density functional theory in the hypernetted chain approximation
Sohvi Luukkonen
,
Maximilien Levesque
,
Luc Belloni
,
Daniel Borgis
Article dans une revue
hal-03094136v1
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Hydration of drug-like molecules with molecular density functional theory and the hybrid-4th-dimension Monte Carlo approach
Sohvi Luukkonen
Thèse
tel-03121661v1
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Predicting hydration free energies of the freesolv database of drug-like molecules with molecular density functional theory
Sohvi Luukkonen
,
Luc Belloni
,
Daniel Borgis
,
Maximilien Levesque
Article dans une revue
cea-02909000v1
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Simple Parameter-Free Bridge Functionals for Molecular Density Functional Theory. Application to Hydrophobic Solvation
Daniel Borgis
,
Sohvi Luukkonen
,
Luc Belloni
,
Guillaume Jeanmairet
Article dans une revue
cea-02899078v1
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