59 search results - page 4 / 12 » Computing Molecular Potential Energy Surface with DIET |
ICCABS
2011
13 years 4 days ago
2011
—Research efforts to analyze biomolecular properties contribute towards our understanding of biomolecular function. Calculating non-bonded forces (or in our case, electrostatic s...
SMA
2009
ACM
14 years 2 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...
IROS
2008
IEEE
14 years 2 months ago
2008
IEEE
— A shell is a body enclosed between two closely spaced and curved surfaces. Classical theory of shells [38], [33], [16] assumes a parametrization along the lines of principal cu...
BMCBI
2008
13 years 8 months ago
2008
Background: Recent approaches for predicting the three-dimensional (3D) structure of proteins such as de novo or fold recognition methods mostly rely on simplified energy potentia...
ALGORITHMICA
1999
13 years 8 months ago
1999
Abstract. The rational approach to pharmaceutical drug design begins with an investigation of the relationship between chemical structure and biological activity. Information gaine...