Quantum Pharmaceuticals
Quantum Pharmaceuticals 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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Categories
- absorbtion (3)
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Recent comments
- Talk@MIPT (in Russian) on Video recorded from "Water as a ferroelectric…" presentation at MIPT, November 5th, 2008
- FFT acceleration demonstration for (surface)GB methods on Water polarization charges in Generalized Born models.
- FFT acceleration demonstration for (surface)GB methods on O(N) Surface Charges Generalized Born calculation demonstration
- FFT acceleration demonstration for (surface)GB methods on O(N) SCGB solvation models: first “blood”
- FFT acceleration demonstration for (surface)GB methods on How to use Born surface charges to calculate solvation energy?
Latest Headlines
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Water molecules alignments on a hydrophobic surface – I
Posted on April 11, 2010 | View CommentsWater molecules interact strongly “using” both the long range dipole-dipole and short-range “hydrogen bonds” to form sophisticated networks. As described in our previous post, water molecules align along a hydrophobic surface and form an strongly-interacting 2d system of molecular dipoles. Normally there is no true... -
Water polarization and density profiles at a gas-liquid interface
Posted on March 25, 2010 | View 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 | View 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 opioid (e.g. morphine) pharmacotherapies produces several rewarding and reinforcing side effects, which result in the... -
Non-polar contribution to solvation energy from Born models:
Posted on February 2, 2010 | View 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 polar water molecules. The other comes mostly from the short range interactions of the molecules... -
Drug resistance: evolution in action
Posted on January 6, 2010 | View CommentsIntroduction 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 protein function. The degree of the protein sequence conservativity is thus a measure of the...