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SMA
2009
ACM
137views Solid Modeling» more  SMA 2009»
14 years 2 months ago
Hierarchical molecular interfaces and solvation electrostatics
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...
JCC
2002
94views more  JCC 2002»
13 years 8 months ago
Modern protein force fields behave comparably in molecular dynamics simulations
: Several molecular dynamics simulations were performed on three proteins--bovine apo-calbindin D9K, human interleukin-4 R88Q mutant, and domain IIA of bacillus subtilis glucose pe...
Daniel J. Price, Charles L. Brooks III
DIS
2005
Springer
14 years 1 months ago
Exploring Predicate-Argument Relations for Named Entity Recognition in the Molecular Biology Domain
In this paper, the semantic relationships between a predicate and its arguments in terms of semantic roles are employed to improve lexical-based named entity recognition (NER) in t...
Tuangthong Wattarujeekrit, Nigel Collier
SMA
2010
ACM
177views Solid Modeling» more  SMA 2010»
13 years 8 months ago
Multi-level grid algorithms for faster molecular energetics
Bio-molecules reach their stable configuration in solvent which is primarily water with a small concentration of salt ions. One approximation of the total free energy of a bio-mol...
Rezaul Alam Chowdhury, Chandrajit L. Bajaj