Quantum Discovery
Quantum Discovery Labs is a technology based drug discovery company. We develop a unique computational drug discovery platform (QUANTUM), provide drug discovery services, and pursue our own in-house drug discovery projects searching for novel compounds with anti-bacterial, anti-viral and anti-cancer efficacy.
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Archive for January, 2009
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Solvation energy of a large atom cluster: continuous solvation energy test – II
Posted on January 24, 2009 | No CommentsAs it has been already stated here, binding energy calculation of a small molecule to a large protein poses a difficult problem: a method for molecular electrostatic energy calculation should... -
Solvation energy of a diatomic molecule: continuous solvation energy test – I
Posted on January 23, 2009 | No CommentsDiatomic molecule is the simplest example of a realistic solvation energy calculation. Indeed, any reasonable solvation energy model gives exact value for a single atom. Depending on the radii of... -
Self-consistent solvation energy contribution calculation for protein-ligand complexes
Posted on January 13, 2009 | No CommentsSolvation energy is a major contribution to a ligand binding energy and is the interaction pretty much responsible for binding selectivity. Actual calculation of the solvation energy requires a method...