Quantum Discovery Labs » solvation energy http://q-pharm.com The drug discovery company Fri, 02 Mar 2012 06:38:21 +0000 en hourly 1 http://wordpress.org/?v=3.3.1 Experimental evidence of the ferroelectric phase transition near the $λ-$point in liquid water http://q-pharm.com/2011/08/experimental-evidence-of-the-ferroelectric-phase-transition-near-the-%ce%bb-point-in-liquid-water/ http://q-pharm.com/2011/08/experimental-evidence-of-the-ferroelectric-phase-transition-near-the-%ce%bb-point-in-liquid-water/#comments Thu, 25 Aug 2011 16:34:31 +0000 Peter Fedichev, Quantum CTO http://q-pharm.com/?p=443
  • 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
  • The nature of percolation phase transition in films of hydration water around immersed bodies.
  • Water polarization and density profiles at a gas-liquid interface
  • Molecular polarization on a polar liquid interface: the structure of a water surface
    • ]]>     http://q-pharm.com/2011/08/experimental-evidence-of-the-ferroelectric-phase-transition-near-the-%ce%bb-point-in-liquid-water/feed/ 0     FFT acceleration demonstration for (surface)GB methods http://q-pharm.com/2010/05/fft-acceleration-demonstration-for-surfacegb-methods/ http://q-pharm.com/2010/05/fft-acceleration-demonstration-for-surfacegb-methods/#comments Mon, 31 May 2010 13:47:50 +0000 Peter Fedichev, Quantum CTO http://q-pharm.com/?p=257
  • O(N) Surface Charges Generalized Born calculation demonstration
  • Protein solvation energies and GB surface charges: perfect match!
  • Effects of the surface density on the stability of surface electrostatics models
  • Surface GB models: the ultimate test
  • O(N) SCGB solvation models: first “blood”
    • ]]>     http://q-pharm.com/2010/05/fft-acceleration-demonstration-for-surfacegb-methods/feed/ 0     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
  • How to use Born surface charges to calculate solvation energy?
  • FFT acceleration demonstration for (surface)GB methods
  • Protein solvation energies and GB surface charges: perfect match!
  • Surface GB models: the ultimate test
    • ]]>     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!
  • Effects of the surface density on the stability of surface electrostatics models
  • O(N) Surface Charges Generalized Born calculation demonstration
  • FFT acceleration demonstration for (surface)GB methods
  • O(N) SCGB solvation models: first “blood”
    • ]]>     http://q-pharm.com/2010/05/surface-gb-models-the-ultimate-test/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.
  • O(N) SCGB solvation models: first “blood”
  • Three great ways to calculate Born radii beyond the Coulomb Field Approximation
    • ]]>     http://q-pharm.com/2010/02/non-polar-contribution-to-solvation-energy-from-born-models/feed/ 0