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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Latest Headlines
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Water polarization and density profiles at a gas-liquid interface
Posted on March 25, 2010 | 4 CommentsThe true picture of the water molecules ordering next to a hydrophobic surface or a liquid-gas interface is in fact more complicated than a model. Next to the interface both the water polarization and the density should vanish. To account for the density changes we incorporated the density variations into the free energy functional. The resulting model even though only in the mean field approximation reveals spontaneous liquid polarization at the liquid boundary. The spontaneous polarization of the liquid is the consequence of the dipole-dipole interactions and effectively makes the liquid interface behave as a ferro-electric film. -
Drug Discovery: identifying potential therapeutics that inhibit opioids-induced glial cell activation
Posted on February 5, 2010 | No CommentsPain remains a significant public health issue with two-thirds of patients achieving little to no pain relief from the myriad of currently available pharmacotherapies and dosing regimens. The use of... -
Non-polar contribution to solvation energy from Born models:
Posted on February 2, 2010 | No CommentsSolvation energy contribution to protein-ligand binding conceptually consists of two different contributions. The first one is collective in nature, comes from the long range interaction of the molecules charges with... -
Drug resistance: evolution in action
Posted on January 6, 2010 | 1 CommentIntroduction of drugs puts an evolutionary pressure on viruses and makes the viral proteins evolve. On the other hand, the change in the protein structure should be compatible with the... -
O(N) Surface Charges Generalized Born calculation demonstration
Posted on December 23, 2009 | 3 CommentsSurface Charges Generalized Born (SCGB) family of the polar solvation energy caclulation methods is a recently developed approach aimed at getting fast numerical solutions of the Poisson Boltzmann equation in...