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Effective Virtual Screening Strategy toward heme-containing proteins: Identification of novel IDO1 inhibitors
期刊论文
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2019, 卷号: 184, 页码: 23
作者:
Zou, Yi
;
Hu, Yue
;
Ge, Shushan
;
Zheng, Yingbo
;
Li, Yuezhen
收藏
  |  
浏览/下载:34/0
  |  
提交时间:2020/07/01
IDO1
Heme
T cell
Cancer immunotherapy
Virtual screening
Drug design
Molecular dynamics simulation
Effect of hydrogen atom concentration on hydrogen migration and bubble evolution in bcc iron
期刊论文
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 2019, 卷号: 461, 页码: 83-87
作者:
Wei, Y. X.
;
Gao, N.
;
Wang, D.
;
Chen, C.
;
Guo, L. P.
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2022/01/19
Hydrogen
High concentration
Diffusion
Molecular dynamics (MD)
Molecular dynamics simulation studies of displacement cascade induced defects in gold nanotubes
期刊论文
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 2019, 卷号: 461, 页码: 142-148
作者:
Liu, Wenqiang
;
Chen, Yonghui
;
Duan, Jinglai
;
Chen, Piheng
;
Qiu, Ruizhi
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2022/01/19
Displacement cascade
Nanotube
Molecular dynamics
Defects
Radiation damage
Clustering and dislocation loop punching induced by different noble gas bubbles in tungsten: a molecular dynamics study
期刊论文
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2019, 卷号: 27, 期号: 8, 页码: 17
作者:
Gao, Fei
;
Hu, Wangyu
;
Chen, Yangchun
;
Gao, Ning
;
Fang, Jingzhong
收藏
  |  
浏览/下载:91/0
  |  
提交时间:2019/11/10
dislocation loop punching
molecular dynamics
tungsten
helium
neon
clustering
Homology modeling and 3D-QSAR study of benzhydrylpiperazine delta opioid receptor agonists
期刊论文
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2019, 卷号: 83, 页码: 9
作者:
Pan, Chenling
;
Meng, Hao
;
Zhang, Shuqun
;
Zuo, Zhili
;
Shen, Yuehai
收藏
  |  
浏览/下载:24/0
  |  
提交时间:2020/03/18
delta opioid receptor agonists
3D-QSAR
Homology modeling
Molecular dynamics simulation
Molecular docking
Effect of Cutting Crystal Directions on Micro-Defect Evolution of Single Crystal gamma-TiAl Alloy with Molecular Dynamics Simulation
期刊论文
METALS, 2019, 卷号: 9, 期号: 12
作者:
Li, Jianhua
;
Feng, Ruicheng
;
Qiao, Haiyang
;
Li, Haiyan
;
Wang, Maomao
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2022/03/01
molecular dynamics
nano-cutting
crystal direction
gamma-TiAl alloy
stacking fault
Record Atomistic Simulation of Crystalline Silicon: Bridging Microscale Structures and Macroscale Properties
期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2019, 页码: 8
作者:
Hou, Chaofeng
;
Zhang, Chenglong
;
Ge, Wei
;
Wang, Lei
;
Han, Lin
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2020/03/24
petascale
molecular dynamics
crystalline silicon
fastest simulation
high performance
SW26010
Computational Insight Into the Small Molecule Intervening PD-L1 Dimerization and the Potential Structure-Activity Relationship
期刊论文
FRONTIERS IN CHEMISTRY, 2019, 卷号: 7, 页码: 15
作者:
Shi, Danfeng
;
An, Xiaoli
;
Bai, Qifeng
;
Bing, Zhitong
;
Zhou, Shuangyan
收藏
  |  
浏览/下载:24/0
  |  
提交时间:2022/01/19
PD-L1
small-molecule inhibitors
molecular dynamics simulation
metadynamics simulation
R-group QSAR
Structural Mechanism of Barriers to Interspecies Seeding Transmissibility of Full-Length Prion Protein Amyloid
期刊论文
CHEMBIOCHEM, 2019, 卷号: 20, 期号: 21, 页码: 2757-2766
作者:
Ma, Tao
;
Deng, Jing
;
Ma, Shaojie
;
Zhao, Weijing
;
Chang, Ziwei
收藏
  |  
浏览/下载:32/0
  |  
提交时间:2020/07/01
amyloid fibrils
molecular dynamics
NMR spectroscopy
prions
seeding
species barriers
Comparison of Two Efficient Methods for Calculating Partition Functions
期刊论文
ENTROPY, 2019, 卷号: 21, 期号: 11, 页码: 9
作者:
Gong, Le-Cheng
;
Ning, Bo-Yuan
;
Weng, Tsu-Chien
;
Ning, Xi-Jing
收藏
  |  
浏览/下载:32/0
  |  
提交时间:2022/01/19
partition function
statistical physics
molecular dynamics simulations
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