59 search results - page 3 / 12 » Computing Molecular Potential Energy Surface with DIET |
COMPGEOM
2005
ACM
13 years 10 months ago
2005
ACM
We present an efficient algorithm for maintaining the boundary and surface area of protein molecules as they undergo conformational changes. We also describe a robust implementati...
BMCBI
2005
13 years 8 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...
SAC
2005
ACM
14 years 2 months ago
2005
ACM
The task of finding saddle points on potential energy surfaces plays a crucial role in understanding the dynamics of a micro-molecule as well as in studying the folding pathways ...
BMCBI
2007
13 years 8 months ago
2007
Background: In structural genomics, an important goal is the detection and classification of protein–protein interactions, given the structures of the interacting partners. We h...
SIAMSC
2011
13 years 2 months ago
2011
In order to compute polarization energy of biomolecules, we describe a boundary element approach to solving the linearized Poisson–Boltzmann equation. Our approach combines sever...