Current status of multiscale simulations on GPCRs
Highlights•GPCRs are key targets for cell signaling and are of great interest to both the
pharmaceutical industry and academy.•In this review, recent approaches and applications of …
pharmaceutical industry and academy.•In this review, recent approaches and applications of …
K MapReduce: A scalable tool for data-processing and search/ensemble applications on large-scale supercomputers
M Matsuda, N Maruyama… - 2013 IEEE International …, 2013 - ieeexplore.ieee.org
K MapReduce (KMR) is a high-performance MapReduce system in the MPI environment,
targeting large-scale supercomputers such as the K computer. Its objectives are to ease …
targeting large-scale supercomputers such as the K computer. Its objectives are to ease …
Protein folding simulations by generalized-ensemble algorithms
In the protein folding problem, conventional simulations in physical statistical mechanical
ensembles, such as the canonical ensemble with fixed temperature, face a great difficulty …
ensembles, such as the canonical ensemble with fixed temperature, face a great difficulty …
Deterministic replica-exchange method without pseudo random numbers for simulations of complex systems
We propose a replica-exchange method (REM) which does not use pseudo random
numbers. For this purpose, we first give a conditional probability for Gibbs sampling replica …
numbers. For this purpose, we first give a conditional probability for Gibbs sampling replica …
MapReduce による計算科学アプリケーションのワークフロー実行支援
滝澤真一朗， 松田元彦， 丸山直也 - … と計算科学シンポジウム論文集, 2013 - ipsj.ixsq.nii.ac.jp
論文抄録 計算科学アプリケーションにはアンサンブル計算や多数のデータ処理等, 多数のタスクを
ワークフロー実行できるものが多くある. 我々は大規模並列システムで実行されている計算科学 …
ワークフロー実行できるものが多くある. 我々は大規模並列システムで実行されている計算科学 …