Quantum Pharmaceuticals » water http://q-pharm.com The drug discovery company Thu, 05 Aug 2010 15:05:38 +0000 en hourly 1 http://wordpress.org/?v=3.0.1 Effects of the surface density on the stability of surface electrostatics models http://q-pharm.com/2010/05/effects-of-the-surface-density-on-the-stability-of-surface-electrostatics-models/ http://q-pharm.com/2010/05/effects-of-the-surface-density-on-the-stability-of-surface-electrostatics-models/#comments Thu, 20 May 2010 05:57:17 +0000 Peter Fedichev, Quantum CTO http://q-pharm.com/?p=236
  • O(N) Surface Charges Generalized Born calculation demonstration
  • FFT acceleration demonstration for (surface)GB methods
  • Protein solvation energies and GB surface charges: perfect match!
  • Surface GB models: the ultimate test
  • Water polarization charges in Generalized Born models.
    • Related posts brought to you by Yet Another Related Posts Plugin.]]>     http://q-pharm.com/2010/05/effects-of-the-surface-density-on-the-stability-of-surface-electrostatics-models/feed/ 1     Surface GB models: the ultimate test http://q-pharm.com/2010/05/surface-gb-models-the-ultimate-test/ http://q-pharm.com/2010/05/surface-gb-models-the-ultimate-test/#comments Tue, 18 May 2010 17:59:24 +0000 Peter Fedichev, Quantum CTO http://q-pharm.com/?p=223
  • Protein solvation energies and GB surface charges: perfect match!
  • FFT acceleration demonstration for (surface)GB methods
  • Effects of the surface density on the stability of surface electrostatics models
  • O(N) Surface Charges Generalized Born calculation demonstration
  • Non-polar contribution to solvation energy from Born models:
    • Related posts brought to you by Yet Another Related Posts Plugin.]]>     http://q-pharm.com/2010/05/surface-gb-models-the-ultimate-test/feed/ 1     Water molecules alignments on a hydrophobic surface – I http://q-pharm.com/2010/04/water-molecules-alignments-on-a-hydrophobic-surface-i/ http://q-pharm.com/2010/04/water-molecules-alignments-on-a-hydrophobic-surface-i/#comments Sun, 11 Apr 2010 19:45:54 +0000 Peter Fedichev, Quantum CTO http://q-pharm.com/?p=201
  • Water polarization and density profiles at a gas-liquid interface
  • Molecular polarization on a polar liquid interface: the structure of a water surface
  • Three great ways to calculate Born radii beyond the Coulomb Field Approximation
  • The nature of percolation phase transition in films of hydration water around immersed bodies.
  • Spontaneous polarization of a polar liquid next to nano-scale impurities
    • Related posts brought to you by Yet Another Related Posts Plugin.]]>     http://q-pharm.com/2010/04/water-molecules-alignments-on-a-hydrophobic-surface-i/feed/ 1     Water polarization and density profiles at a gas-liquid interface http://q-pharm.com/2010/03/water-polarization-and-density-profiles-at-a-gas-liquid-interface/ http://q-pharm.com/2010/03/water-polarization-and-density-profiles-at-a-gas-liquid-interface/#comments Thu, 25 Mar 2010 06:13:58 +0000 Peter Fedichev, Quantum CTO http://q-pharm.com/?p=195
  • Molecular polarization on a polar liquid interface: the structure of a water surface
  • Ferro-electric phase transition in a polar liquid and the nature of lambda-transition in supercooled water
  • Ferro-electric phase transition in a polar liquid and the nature of \lambda-transition in supercooled water
  • Water molecules alignments on a hydrophobic surface – I
  • Spontaneous polarization of a polar liquid next to nano-scale impurities
    • Related posts brought to you by Yet Another Related Posts Plugin.]]>     http://q-pharm.com/2010/03/water-polarization-and-density-profiles-at-a-gas-liquid-interface/feed/ 1     Non-polar contribution to solvation energy from Born models: http://q-pharm.com/2010/02/non-polar-contribution-to-solvation-energy-from-born-models/ http://q-pharm.com/2010/02/non-polar-contribution-to-solvation-energy-from-born-models/#comments Tue, 02 Feb 2010 11:21:47 +0000 Peter Fedichev, Quantum CTO http://q-pharm.com/?p=84
  • How to use Born surface charges to calculate solvation energy?
  • Self-consistent solvation energy contribution calculation for protein-ligand complexes
  • Water polarization charges in Generalized Born models.
  • Solvation energy of a large atom cluster: continuous solvation energy test – II
  • O(N) SCGB solvation models: first “blood”
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