1313 search results - page 8 / 263 » The Inference Based on Molecular Computing |
87
Voted
FPL
2008
Springer
15 years 14 days ago
2008
Springer
The objective of Molecular Dynamics (MD) simulations is to determine the shape of a molecule in a given biomolecular environment. These simulations are very demanding computationa...
83
Voted
UIST
2003
ACM
15 years 4 months ago
2003
ACM
This paper presents a new GUI architecture for creating advanced interfaces. This model is based on a limited set of general principles that improve flexibility and provide capabi...
104
Voted
CPHYSICS
2008
14 years 11 months ago
2008
A scalable parallel algorithm has been designed to perform multimillion-atom molecular dynamics (MD) simulations, in which first principlesbased reactive force fields (ReaxFF) des...
99
Voted
IPPS
1999
IEEE
15 years 3 months ago
1999
IEEE
This paper aims to describe the implementation of TAKAKAW, an efficient parallel application for the simulation of molecular dynamics designed to handle large proteins in biology....
104
Voted
DIS
2003
Springer
15 years 4 months ago
2003
Springer
Abstract. A machine learning-based approach to the prediction of molecular bioactivity in new drugs is proposed. Two important aspects are considered for the task: feature subset s...