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Investigating the Dynamic Binding Behavior of PMX53 Cooperating with Allosteric Antagonist NDT9513727 to C5a Anaphylatoxin Chemotactic Receptor 1 through Gaussian Accelerated Molecular Dynamics and Free-Energy Perturbation Simulations Journal article
Xiaoli, An, Yuzhen, Niu, Qiong, Yang, Yang, Lei, Yao, Xiaojun, Bing, Zhitong. Investigating the Dynamic Binding Behavior of PMX53 Cooperating with Allosteric Antagonist NDT9513727 to C5a Anaphylatoxin Chemotactic Receptor 1 through Gaussian Accelerated Molecular Dynamics and Free-Energy Perturbation Simulations[J]. ACS Chemical Neuroscience, 2022, 13(23), 3502-3511.
Authors:  Xiaoli, An;  Yuzhen, Niu;  Qiong, Yang;  Yang, Lei;  Yao, Xiaojun; et al.
Favorite | TC[WOS]:4 TC[Scopus]:4  IF:4.1/4.3 | Submit date：2023/01/30
C5ar1  Free-energy Perturbation (Fep)  Gaussian Accelerated Molecular Dynamics (Gamd) Simulation  Ndt9513727  Pmx53  
RELATION: A Deep Generative Model for Structure-Based De Novo Drug Design Journal article
Wang, Mingyang, Hsieh, Chang Yu, Wang, Jike, Wang, Dong, Weng, Gaoqi, Shen, Chao, Yao, Xiaojun, Bing, Zhitong, Li, Honglin, Cao, Dongsheng, Hou, Tingjun. RELATION: A Deep Generative Model for Structure-Based De Novo Drug Design[J]. Journal of Medicinal Chemistry, 2022, 65(13), 9478-9492.
Authors:  Wang, Mingyang;  Hsieh, Chang Yu;  Wang, Jike;  Wang, Dong;  Weng, Gaoqi; et al.
Favorite | TC[WOS]:33 TC[Scopus]:41  IF:6.8/7.1 | Submit date：2023/01/30