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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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?
solvation energy Archive
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FFT acceleration demonstration for (surface)GB methods
Posted on May 31, 2010 | View CommentsSurface charges Generalized Born (SCGB) approach combines the bests of the two worlds: the simplicity of Generalized Born models with the sound physics behind exact continuous electrostatics. Does not only SCGB provide accurate solvation energies for realistic systems, the surface charges obtained in the course... -
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... -
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... -
O(N) Surface Charges Generalized Born calculation demonstration
Posted on December 23, 2009 | View CommentsSurface Charges Generalized Born (SCGB) family of the polar solvation energy caclulation methods is a recently developed approach aimed at getting fast numerical solutions of the Poisson Boltzmann equation in linear time (and memory). SCGB combines the bests of the two worlds: the simplicity of...