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Significantly different effects of tetrahydroberberrubine enantiomers on dopamine D1/D2 receptors revealed by experimental study and integrated in silico simulation
Author: Haixia Ge, Yuemin Bian, Xibing He, Xiang-Qun Xie, Junmei Wang
Journal: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2019, Vol.33, 447-459, DOI:10.1007/s10822-019-00194-z
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Assessing the performance of three resveratrol in binding with SIRT1 by molecular dynamics simulation and MM/GBSA methods: the weakest binding of resveratrol 3 to SIRT1 triggers a possibility of dissociation from its binding site
Author: Han Chen, Yan Wang, Zheng Gao, Wen Yang, Jian Gao
Journal: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2019, Vol.33, 437-446, DOI:10.1007/s10822-019-00193-0
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Individually double minimum-distance definition of protein–RNA binding residues and application to structure-based prediction
Author: Wen Hu, Liu Qin, Menglong Li, Xuemei Pu, Yanzhi Guo
Journal: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2018, Vol.32, 1363-1373, DOI:10.1007/s10822-018-0177-z
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Combined QSAR and molecule docking studies on predicting P-glycoprotein inhibitors
Author: Wen Tan, Hu Mei, Li Chao, Tengfei Liu, Xianchao Pan, Mao Shu, Li Yang
Journal: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2013, Vol.27, 1067-1073, DOI:10.1007/s10822-013-9697-8
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Biomacromolecular quantitative structure–activity relationship (BioQSAR): a proof-of-concept study on the modeling, prediction and interpretation of protein–protein binding affinity
Author: Peng Zhou, Congcong Wang, Feifei Tian, Yanrong Ren, Chao Yang, Jian Huang
Journal: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2013, Vol.27, 67-78, DOI:10.1007/s10822-012-9625-3
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Combining fragment homology modeling with molecular dynamics aims at prediction of Ca<Superscript>2+</Superscript> binding sites in CaBPs
Author: ChunLi Pang, TianGuang Cao, JunWei Li, MengWen Jia, SuHua Zhang, ShuXi Ren, HaiLong An, Yong Zhan
Journal: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2013, Vol.27, 697-705, DOI:10.1007/s10822-013-9668-0
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Computational identification of epitopes in the glycoproteins of novel bunyavirus (SFTS virus) recognized by a human monoclonal antibody (MAb 4-5)
Author: Wenshuai Zhang, Xiaoyan Zeng, Li Zhang, Haiyan Peng, Yongjun Jiao, Jun Zeng, Herbert R. Treutlein
Journal: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2013, Vol.27, 539-550, DOI:10.1007/s10822-013-9661-7
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Mutation effects of neuraminidases and their docking with ligands: a molecular dynamics and free energy calculation study
Author: Zhiwei Yang, Gang Yang, Lijun Zhou
Journal: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2013, Vol.27, 935-950, DOI:10.1007/s10822-013-9691-1
