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?
Archive for January, 2009
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Solvation energy of a large atom cluster: continuous solvation energy test – II
Posted on January 24, 2009 | View CommentsAs it has been already stated here, binding energy calculation of a small molecule to a large protein poses a difficult problem: a method for molecular electrostatic energy calculation should work well both for the protein ligand complex, the protein and the ligand at infinite... -
Solvation energy of a diatomic molecule: continuous solvation energy test – I
Posted on January 23, 2009 | View CommentsDiatomic molecule is the simplest example of a realistic solvation energy calculation. Indeed, any reasonable solvation energy model gives exact value for a single atom. Depending on the radii of the atoms involved the solvation energy of a pair may be a very good test... -
Self-consistent solvation energy contribution calculation for protein-ligand complexes
Posted on January 13, 2009 | View CommentsSolvation energy is a major contribution to a ligand binding energy and is the interaction pretty much responsible for binding selectivity. Actual calculation of the solvation energy requires a method valid both for small molecule ligands and large proteins (and protein-ligand complexes). Calculation of the...