7 search results - page 1 / 2 » Determination of the effective dielectric constant from the ... |
JCC
2002
13 years 4 months ago
2002
: Constant dielectric (CD) and distance-dependent dielectric (DDD) functions are the most popular and widespread in the Molecular Mechanics simulations of large molecular systems. ...
SMA
2009
ACM
13 years 11 months ago
2009
ACM
Electrostatic interactions play a significant role in determining the binding affinity of molecules and drugs. While significant effort has been devoted to the accurate computat...
JCC
2011
12 years 11 months ago
2011
: The Poisson–Boltzmann equation (PBE) is an established model for the electrostatic analysis of biomolecules. The development of advanced computational techniques for the soluti...
JCC
2008
13 years 4 months ago
2008
: An efficient method for calculating the free energy of solvation of a (macro)molecule embedded in a continuum solvent is presented. It is based on the fully analytical evaluation...
GCB
2004
Springer
13 years 10 months ago
2004
Springer
: Carbon Labeling Systems (CLS) are large equation systems that describe the dynamics of labeled carbon atoms in a metabolic network. The rapid solution of these systems is the alg...