The task of computing molecular structure from combinations of experimental and theoretical constraints is expensive because of the large number of estimated parameters (the 3D co...
Cheng Che Chen, Jaswinder Pal Singh, Russ B. Altma...
Background: In rule-based modeling, graphs are used to represent molecules: a colored vertex represents a component of a molecule, a vertex attribute represents the internal state...
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...
Chandrajit L. Bajaj, Shun-Chuan Albert Chen, Guoli...
- Establishing structure-function relationships on the proteomic scale is a unique challenge faced by bioinformatics and molecular biosciences. Large protein families represent nat...
We present an algorithm, Hierarchical ISOmetric SelfOrganizing Map (H-ISOSOM), for a concise, organized manifold representation of complex, non-linear, large scale, high-dimension...