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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solvation energy 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... -
Three great ways to calculate Born radii beyond the Coulomb Field Approximation
Posted on November 9, 2009 | 2 CommentsThere is no need to explain how important are electrostatics interactions in Biology. Unfortunately electrostatics forces are long range and the interactions led by the interaction of molecular charges with... -
Water polarization charges in Generalized Born models.
Posted on November 6, 2009 | 7 CommentsSolvation energy is one of the major contribution to binding energy of a ligand to a biologically active protein and is the contribution mostly responsible for the protein selectivity. Although... -
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... -
Free energy perturbation theory for accurate IC50 calculations
Posted on June 27, 2009 | No CommentsFree Energy perturbation molecular dynamics demonstration. The calculation lets the molecule escape from the binding site and give the free energy difference, directly related to the binding affinity