Quantum Discovery
Quantum Discovery Labs 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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solvation energy Archive
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Experimental evidence of the ferroelectric phase transition near the $λ-$point in liquid water
Posted on August 25, 2011 | No CommentsThe manuscript entitled “Experimental evidence of the ferroelectric phase transition near the $λ-$point in liquid water” has just been accepted to JETP Letters (Russian Journal of Experimental and Theoretical Physics... -
FFT acceleration demonstration for (surface)GB methods
Posted on May 31, 2010 | No 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... -
Effects of the surface density on the stability of surface electrostatics models
Posted on May 20, 2010 | 1 CommentWe’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... -
Surface GB models: the ultimate test
Posted on May 18, 2010 | 1 CommentContinuous 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... -
Non-polar contribution to solvation energy from Born models:
Posted on February 2, 2010 | No 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...