MOLECULAR DYNAMICS SIMULATIONS OF HELIX BUNDLE PROTEINS USING UNRES FORCE FIELD AND ALL-ATOM FORCE FIELD
MOLECULAR DYNAMICS SIMULATIONS OF HELIX BUNDLE PROTEINS USING UNRES FORCE FIELD AND ALL-ATOM FORCE FIELD
复制标题
使用 UNRES 力场和全原子力场对螺旋束蛋白质进行分子动力学模拟
DOI：
10.1142/s0219633612500800
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发表时间：
2012-12
影响因子：
2.4
通讯作者：
Yang, Minghui
中科院分区：
文献类型：
--
作者：
Gao, Kaifu;Yang, Minghui
We have investigated the folding of two helix-bundle proteins, 36-residue Villin headpiece and 56-residue E-domain of Staphylococcal protein A, by combining molecular dynamics (MD) simulations with Coarse-Grained United-Residue (UNRES) Force Field and all-atom force field. Starting from extended structures, each of the proteins was folded to a stable structure within a short time frame using the UNRES model. However, the secondary structures of helices were not well formed. Further refinement using MD simulations with the all-atom force field was able to fold the protein structure into the native-like state with the smallest main-chain root-mean-square deviation of around 3 angstrom. Detailed analysis of the folding trajectories was presented and the performance of GPU-based MD simulations was also discussed.
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影响因子：
3.3
作者：
S. Ołdziej;Justyna Ła̧giewka;A. Liwo;C. Czaplewski;M. Chinchio;M. Nanias;H. Scheraga
通讯作者：
S. Ołdziej;Justyna Ła̧giewka;A. Liwo;C. Czaplewski;M. Chinchio;M. Nanias;H. Scheraga
DOI：
10.1073/pnas.95.17.9897
发表时间：
1998-08-18
影响因子：
11.1
作者：
Duan, Y;Wang, L;Kollman, PA
通讯作者：
Kollman, PA
影响因子：
3
作者：
Stone, John E.;Phillips, James C.;Schulten, Klaus
通讯作者：
Schulten, Klaus
影响因子：
2.9
作者：
M. Starovasnik;Nicholas J. Skelton;M. O'connell;Robert F. Kelley;Dorothea Reilly;Wayne J. Fairbrother
通讯作者：
M. Starovasnik;Nicholas J. Skelton;M. O'connell;Robert F. Kelley;Dorothea Reilly;Wayne J. Fairbrother
影响因子：
3
作者：
Duan, Y;Wu, C;Kollman, P
通讯作者：
Kollman, P