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
Contacts: office@q-pharm.com or comment any post on the site. You are welcome!Subscription Options:
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?
Quantum Software Archive
-
Application of a novel in silico high throughput screen to identify selective inhibitors for protein–protein interactions
Posted on August 5, 2010 | View CommentsIncreasing numbers of target protein structures available for computational studies makes the structure-based screening paradigm more attractive for initial hit indentification. We have developed a novel in silico screening methodology incorporating Molecular Mechanics (MM)/implicit solvent methods to evaluate binding free energies and applied this technology... -
New inhibitors of RecA (bacterial SOS response system) identified.
Posted on July 14, 2010 | View CommentsRecently, RecA has established itself as a potential target for the development of antibacterial drugs. The dual function of recA allows bacteria both to control the damage associated with the action of antimicrobial agents and simultaneously promotes the development of the drug resistance [1] [2]... -
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... -
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 -
New Quantum Water Model helps find stable ss DNA conformation in solution
Posted on March 11, 2009 | View Commentsss DNA Molecular dynamics trajectory using the latest Quantum force field helps to find a perfectly stable conformation of the biomolecule in solution. The outcome of the simulation is very reasonable, given the fact that ss DNA (such as telomers) tend indeed to form such...