11 search results - page 1 / 3 » A fast pairwise evaluation of molecular surface area |
JCC
2002
13 years 4 months ago
2002
: A fast and general analytical approach was developed for the calculation of the approximate van der Waals and solvent-accessible surface areas. The method is based on three basic...
SMA
2009
ACM
13 years 11 months ago
2009
ACM
We present the “Dynamic Packing Grid” (DPG) data structure along with details of our implementation and performance results, for maintaining and manipulating flexible molecul...
BMCBI
2008
13 years 5 months ago
2008
Background: Protein structure prediction and computational protein design require efficient yet sufficiently accurate descriptions of aqueous solvent. We continue to evaluate the ...
BMCBI
2005
13 years 4 months ago
2005
Background: Estimators of free energies are routinely used to judge the quality of protein structural models. As these estimators still present inaccuracies, they are frequently e...
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...