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ANTSW
2008
Springer
15 years 8 months ago
Molecular Structure Elucidation Using Ant Colony Optimization: A Preliminary Study
Abstract. Identifying the structure of unknown molecules is an important activity in the pharmaceutical industry where it underpins the production of new drugs and the analysis of ...
Caroline Farrelly, Douglas B. Kell, Joshua D. Know...
ICS
2009
Tsinghua U.
16 years 29 days ago
Dynamic topology aware load balancing algorithms for molecular dynamics applications
Molecular Dynamics applications enhance our understanding of biological phenomena through bio-molecular simulations. Large-scale parallelization of MD simulations is challenging b...
Abhinav Bhatele, Laxmikant V. Kalé, Sameer ...
GRID
2007
Springer
16 years 10 days ago
Integrating multi-level molecular simulations across heterogeneous resources
— Biomolecular simulations play a key role in the study of complex biological processes at microscopic levels in which macromolecules such as proteins are involved. The simulatio...
Yudong Sun, Steve McKeever, Kia Balali-Mood, Mark ...
BIBE
2007
IEEE
149views Bioinformatics» more  BIBE 2007»
15 years 10 months ago
XML Encoding of Features Describing Rule-Based Modeling of Reaction Networks with Multi-Component Molecular Complexes
Multi-state molecules and multi-component complexes are commonly involved in cellular signaling. Accounting for molecules that have multiple potential states, such as a protein tha...
Michael L. Blinov, Ion I. Moraru
GCB
2006
Springer
136views Biometrics» more  GCB 2006»
15 years 9 months ago
Ab Initio Prediction of Molecular Fragments from Tandem Mass Spectrometry Data
: Mass spectrometry is one of the key enabling measurement technologies for systems biology, due to its ability to quantify molecules in small concentrations. Tandem mass spectrome...
Markus Heinonen, Ari Rantanen, Taneli Mielikä...