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.
Quantum@linkedin.com
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Categories
- absorbtion (3)
- active transport (2)
- ADME (4)
- albumin (1)
- antibiotics (1)
- antiviral (4)
- bioavailability (3)
- cancer (3)
- cardiotoxicity (1)
- collaboration (13)
- compound libraries (1)
- COPD (1)
- docking (12)
- drug design (4)
- drug discovery platform (1)
- druglikeness (4)
- false postive (3)
- flue (1)
- Generalized Born (15)
- GPCR (1)
- HERG (6)
- HIV (2)
- HIV-1 integrase (1)
- HSV (1)
- human neutrophil elastase (1)
- IC50 (18)
- inflammation (3)
- kinase (1)
- LD50 (2)
- logP (1)
- mechanism of action exploration (2)
- MRDD (3)
- new therapeutic uses (1)
- oncology (4)
- openbabel (3)
- PDK1 (1)
- polar liquid (16)
- publications (10)
- q-Mol (1)
- QSAR (1)
- Quantum Software (10)
- RecA (1)
- scoring (1)
- selectivity (3)
- solvation energy (18)
- ss DNA (1)
- talk (5)
- toxicity (7)
- trombine (2)
- tuberculosis (3)
- Uncategorized (4)
- 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?
IC50 Archive
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Free energy perturbation theory for accurate IC50 calculations
Posted on June 27, 2009 | View 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 -
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... -
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... -
Making a good water model: Molecules do conformationally change when cross from a gas to water solution
Posted on October 8, 2008 | View CommentsSolvation energy calculation is absolutely crucial for a successful binding free energy (IC50) determination. Quantum Pharmaceuticals develops aqueous solvation models and tests them against available experimental data to validate the theoretical approaches. The graph on the left represents two types of solvation energy calculations compared... -
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...