## Abstract Efficient conformational search or sampling approaches play an integral role in molecular modeling, leading to a strong demand for even faster and more reliable conformer search algorithms. This article compares the efficiency of a molecular dynamics method, a simulated annealing method
Efficient Implementation of the Nelder–Mead Search Algorithm
✍ Scribed by Saša Singer; Sanja Singer
- Publisher
- John Wiley and Sons
- Year
- 2004
- Weight
- 137 KB
- Volume
- 1
- Category
- Article
- ISSN
- 1611-8170
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
A new algorithm, complementarity, is developed for conformational search of macrocyclic molecules. The algorithm scans a large number of candidate conformations and energy-minimizes only the promising ones. These candidates can be generated by two operators that construct new conformations from know
The focus of this study is how we can efficiently implement the neural network backpropagation algorithm on a network of computers (NOC) for concurrent execution. We assume a distributed system with heterogeneous computers and that the neural network is replicated on each computer. We propose an arc
In this article, we present an efficient computational implementation of an algorithm for finding the K shortest simple paths connecting a pair of vertices in an undirected graph with n vertices, m arcs, and nonnegative arc lengths. A minimal number of intermediate paths is formed based on the metho