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)
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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?
false postive Archive
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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... -
Protein Flexibility and False Positives detection.
Posted on May 26, 2008 | View CommentsStandard hit identification procedure with QUANTUM software implies screening of a large compound library against a given protein target. An example of such procedure for a small set of compounds with known activities is discussed in another blog entry. Let us show first that a... -
QUANTUM free energy vs. statistical scoring functions
Posted on May 15, 2007 | View CommentsQUANTUM employs quantum mechanics, thermodynamics, and an advanced continuous water model for solvation effects to calculate ligands binding affinities. This approach differs dramatically from scoring functions that are commonly used for binding affinity predictions. By including the entropy and aqueous electrostatics contributions in to the...