Fast Surface Based Electrostatics for biomolecules modeling

Details Fast Surface Based Electrostatics for biomolecules modeling Fast Surface Based Electrostatics for biomolecules modeling

2009-08-05

arxiv.org/abs/0908.0634v2

Biology

Quantitative Biology

Quantitative Methods

multiple changes, improved text, material and refs added

Scientific paper

We analyze deficiencies of commonly used Coulomb approximations in Generalized Born solvation energy calculation models and report a development of a new fast surface-based method (FSBE) for numerical calculations of the solvation energy of biomolecules with charged groups. The procedure is only a few percents wrong for molecular configurations of arbitrary sizes, provides explicit values for the reaction field potential at any point of the molecular interior, water polarization at the surface of the molecule, both the solvation energy value and its derivatives suitable for Molecular Dynamics (MD) simulations. The method works well both for large and small molecules and thus gives stable energy differences for quantities such as solvation energies contributions to a molecular complex formation.

Affiliated with

Also associated with

No associations

Rating

Fast Surface Based Electrostatics for biomolecules modeling does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Fast Surface Based Electrostatics for biomolecules modeling, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Fast Surface Based Electrostatics for biomolecules modeling will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-254626