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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Contacts: office@q-pharm.com or comment any post on the site. You are welcome!
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water Archive
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How to use Born surface charges to calculate solvation energy?
Posted on November 17, 2009 | 1 CommentWe have recently established a relation between the Generalized Born methods and finite elements surface electrostatics. Indeed, if the Generalized Born solvation energy is interpreted as a (though approximate) definition... -
The nature of phospholipid membranes repulsion at nm-distances
Posted on August 31, 2009 | No CommentsWhy hydrophilic membranes repel at small distances? We apply recently developed phenomenological theory of polar liquids to calculate the repulsive pressure between two hydrophilic membranes at nm-distances. We find that... -
Molecular polarization on a polar liquid interface: the structure of a water surface
Posted on April 6, 2009 | 2 CommentsThe orientations of water molecules within the liquid depend on interplay of long-range dipole-dipole interaction and short range hydrogen-bonding interactions. At room temperature water is in paraelectric (disordered) phase and... -
New Quantum Water Model helps find stable ss DNA conformation in solution
Posted on March 11, 2009 | No Commentsss DNA Molecular dynamics trajectory using the latest Quantum force field helps to find a perfectly stable conformation of the biomolecule in solution. The outcome of the simulation is very... -
How much water is in a Generalized Born protein?
Posted on December 30, 2008 | 1 CommentBorn approximation is a weapon of choice for a (relatively) fast calculation of solvation energies in modeling. Although the approach is conceptually simple, it can not be correctly derived from...