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
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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?
water Archive
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Effects of the surface density on the stability of surface electrostatics models
Posted on May 20, 2010 | View CommentsWe’ve been extensively involved in developing new and testing already existing methods for continuous electrostatics problems solution. Large part of the effort is building and understanding of the so called Generalized Born models. It’s been known for quite a while that although various incarnations of... -
Surface GB models: the ultimate test
Posted on May 18, 2010 | View CommentsContinuous solvation models in general and Generalized Born models alike in particular provide a simplified though fast assessment of the solvation energies of biomolecules. Continuous water models help effectively eliminate vast number of degrees of freedom associated with the dynamics of water molecules and thus... -
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. -
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...