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)
- active transport (2)
- ADME (4)
- albumin (1)
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- drug discovery platform (1)
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- Generalized Born (15)
- GPCR (1)
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- HIV (2)
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- mechanism of action exploration (2)
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- video (3)
- water (19)
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?
publications Archive
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From binding data to pharmacokinetics: a novel approach to active drug absorbtion prediction
Posted on September 25, 2008 | View CommentsOral administered drugs are mainly absorbed in the small intestine. Here, depending on drug composition and size, absorption can happen through a variety of processes . Through the epithelial cells and the lamina pro- pria the drug passes from the lumen into the blood stream... -
The nature of percolation phase transition in films of hydration water around immersed bodies.
Posted on September 25, 2008 | View CommentsIn a set of molecular dynamics calculations (MD) the percolation phase transition in water layer absorbed on a body surface was revealed at definite temperature. Below this temperature the infinite network of unbroken hydrogen bonds exists. Above it this network decays on islands. This conclusion... -
Spontaneous polarization of a polar liquid next to nano-scale impurities
Posted on September 25, 2008 | View CommentsNumerous properties of water are determined by the hydrogen bonds between its molecules. Water does not form hydrogen bonds with hydrophobic materials, henceforth, dipole moments of its molecules are arranged mainly parallel to the interfaces with such substances. According to molecular dynamics calculations (MD) at... -
What’s an ultimate value of reversible drug binding constant?
Posted on September 25, 2008 | View CommentsTraditional opinion is that a good drug must have a high value of the absolute meaning of the binding energy with target protein in order to prevent the thermal dissociation of the drug-protein complex. In this case an essential deformation of protein arises, which has... -
Ferro-electric phase transition in a polar liquid and the nature of lambda-transition in supercooled water
Posted on August 18, 2008 | View CommentsWater is a major and all-important example of a strongly interacting polar liquid. Dielectric properties of water surrounding nano-scale objects pose a fundamentally important problem in physics, chemistry, structural biology and in silica drug design. The issue of temperature dependence of dielectric constant, the role...