Quantum Discovery Labs » IC50 http://q-pharm.com The drug discovery company Fri, 03 Feb 2012 10:47:43 +0000 en hourly 1 http://wordpress.org/?v=3.2.1 Free energy perturbation theory for accurate IC50 calculations http://q-pharm.com/2009/06/free-energy-perturbation-theory-for-accurate-ic50-calculations/ http://q-pharm.com/2009/06/free-energy-perturbation-theory-for-accurate-ic50-calculations/#comments Sat, 27 Jun 2009 08:28:08 +0000 Peter Fedichev, Quantum CTO http://q-pharm.com/?p=78
  • QUANTUM free energy vs. statistical scoring functions
  • QUANTUM and HSA binding calculations: the role of protein flexibility
  • Self-consistent solvation energy contribution calculation for protein-ligand complexes
  • What’s an ultimate value of reversible drug binding constant?
  • Solvation energy of a large atom cluster: continuous solvation energy test – II
    • Related posts brought to you by Yet Another Related Posts Plugin.]]>     http://q-pharm.com/2009/06/free-energy-perturbation-theory-for-accurate-ic50-calculations/feed/ 0     Solvation energy of a large atom cluster: continuous solvation energy test – II http://q-pharm.com/2009/01/solvation-energy-of-a-large-atom-cluster-continuous-solvation-energy-test-ii/ http://q-pharm.com/2009/01/solvation-energy-of-a-large-atom-cluster-continuous-solvation-energy-test-ii/#comments Fri, 23 Jan 2009 20:16:00 +0000 fedichev http://q-pharm.com/?p=50
  • Solvation energy of a diatomic molecule: continuous solvation energy test – I
  • Self-consistent solvation energy contribution calculation for protein-ligand complexes
  • Surface GB models: the ultimate test
  • O(N) continuous electrostatics solvation energies calculation method for biomolecules simulations
  • How much water is in a Generalized Born protein?
    • Related posts brought to you by Yet Another Related Posts Plugin.]]>     http://q-pharm.com/2009/01/solvation-energy-of-a-large-atom-cluster-continuous-solvation-energy-test-ii/feed/ 0     Self-consistent solvation energy contribution calculation for protein-ligand complexes http://q-pharm.com/2009/01/self-consistent-solvation-energy-contribution-calculation-for-protein-ligand-complexes/ http://q-pharm.com/2009/01/self-consistent-solvation-energy-contribution-calculation-for-protein-ligand-complexes/#comments Tue, 13 Jan 2009 11:20:00 +0000 fedichev http://q-pharm.com/?p=48
  • Non-polar contribution to solvation energy from Born models:
  • Solvation energy of a large atom cluster: continuous solvation energy test – II
  • Solvation energy of a diatomic molecule: continuous solvation energy test – I
  • Protein solvation energies and GB surface charges: perfect match!
  • What makes a correct binding energy calculation?
    • Related posts brought to you by Yet Another Related Posts Plugin.]]>     http://q-pharm.com/2009/01/self-consistent-solvation-energy-contribution-calculation-for-protein-ligand-complexes/feed/ 0     Making a good water model: Molecules do conformationally change when cross from a gas to water solution http://q-pharm.com/2008/10/making-a-good-water-model-molecules-do-conformationally-change-when-cross-from-a-gas-to-water-solution/ http://q-pharm.com/2008/10/making-a-good-water-model-molecules-do-conformationally-change-when-cross-from-a-gas-to-water-solution/#comments Wed, 08 Oct 2008 08:25:00 +0000 fedichev http://q-pharm.com/?p=40
  • New Quantum Water Model helps find stable ss DNA conformation in solution
  • HERG binding prediction quality: q-HERG model vs. experiments
  • Water molecules alignments on a hydrophobic surface – I
  • How much water is in a Generalized Born protein?
  • Phospholipid membranes repulsion at nm-distances explained within a continuous water model
    • Related posts brought to you by Yet Another Related Posts Plugin.]]>     http://q-pharm.com/2008/10/making-a-good-water-model-molecules-do-conformationally-change-when-cross-from-a-gas-to-water-solution/feed/ 0     What’s an ultimate value of reversible drug binding constant? http://q-pharm.com/2008/09/whats-an-ultimate-value-of-reversible-drug-binding-constant/ http://q-pharm.com/2008/09/whats-an-ultimate-value-of-reversible-drug-binding-constant/#comments Thu, 25 Sep 2008 10:12:00 +0000 fedichev http://q-pharm.com/?p=35
  • From binding data to pharmacokinetics: a novel approach to active drug absorbtion prediction
  • From Biological Spectra (multiple protein binding data) to pharmacological profiling!
  • What makes a correct binding energy calculation?
  • QUANTUM and HSA binding calculations: the role of protein flexibility
  • Free energy perturbation theory for accurate IC50 calculations
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