B-spline tight frame based force matching method
B-spline tight frame based force matching method
复制标题
基于B样条紧框架的力匹配方法
DOI：
10.1016/j.jcp.2018.02.024
复制
发表时间：
2018-06
影响因子：
4.1
通讯作者：
Shen Zuowei
中科院分区：
文献类型：
--
作者：
Yang Jianbin;Zhu Guanhua;Tong Dudu;Lu Lanyuan;Shen Zuowei
In molecular dynamics simulations, compared with popular all-atom force field approaches, coarse-grained (CG) methods are frequently used for the rapid investigations of long time-and length-scale processes in many important biological and soft matter studies. The typical task in coarse-graining is to derive interaction force functions between different CG site types in terms of their distance, bond angle or dihedral angle. In this paper, an ℓ 1-regularized least squares model is applied to form the force functions, which makes additional use of the B-spline wavelet frame transform in order to preserve the important features of force functions. The B-spline tight frames system has a simple explicit expression which is useful for representing our force functions. Moreover, the redundancy of the system offers more resilience to the effects of noise and is useful in the case of lossy data. Numerical results for molecular systems involving pairwise non-bonded, three and four-body bonded interactions are obtained to demonstrate the effectiveness of our approach.
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影响因子：
5.5
作者：
Hess, Berk;Kutzner, Carsten;Lindahl, Erik
通讯作者：
Lindahl, Erik
影响因子：
3.7
作者：
J. W. Mullinax;W. Noid
通讯作者：
J. W. Mullinax;W. Noid
影响因子：
2.5
作者：
Jianbin Yang;D. Stahl;Zuowei Shen
通讯作者：
Jianbin Yang;D. Stahl;Zuowei Shen
DOI：
10.1119/1.11184
发表时间：
1998-06
期刊：
--
影响因子：
--
作者：
J. Hansen;I. R. Mcdonald;D. Henderson
通讯作者：
J. Hansen;I. R. Mcdonald;D. Henderson
DOI：
10.1063/1.4823127
发表时间：
1992-05
期刊：
Computers in Physics
影响因子：
--
作者：
I. Daubechies
通讯作者：
I. Daubechies