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Insight into the nature of the noncovalent interactions of furan, pyridine, and pyrazine with AtX
Author: Zhang, Xiaoxiao; Wu, Junyong; Yan, Hua; Chen, Hao; Mao, Wanxin; Dai, Guoliang
Journal: JOURNAL OF MOLECULAR MODELING. 2023; Vol. 29, Issue 1, pp. -. DOI: 10.1007/s00894-022-05411-5
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Silico analysis of the target and possible mechanism of lomustine in the treatment of primary glioblastoma
Author: Zhang, Tieying; Zhang, Dongdong; Shi, Feng
Journal: JOURNAL OF MOLECULAR MODELING. 2023; Vol. 29, Issue 1, pp. -. DOI: 10.1007/s00894-022-05405-3
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A new insight on the NO-CO reaction at the electronic level: homogeneous, E-R, and L-H mechanisms
Author: Yue, Shuang; Wu, Chengli; Li, Kun
Journal: JOURNAL OF MOLECULAR MODELING. 2023; Vol. 29, Issue 1, pp. -. DOI: 10.1007/s00894-022-05416-0
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Catalytic isomerization of glucose to fructose over organic ligands: a DFT study
Author: Yu, Tao; Feng, Dexin; Zhou, Jiancheng; Si, Yitao; Liu, Maochang
Journal: JOURNAL OF MOLECULAR MODELING. 2023; Vol. 29, Issue 1, pp. -. DOI: 10.1007/s00894-022-05439-7
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Computational investigation on the effect of the lysine 2-hydroxyisobutyrylation on argininosuccinate synthetase 1 conformational dynamics in Botrytis cinerea
Author: Wu, Ruihan; Du, Juan
Journal: JOURNAL OF MOLECULAR MODELING. 2023; Vol. 29, Issue 1, pp. -. DOI: 10.1007/s00894-022-05408-0
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Utility of boron carbide nanotube for removal of Eriochrome blue black from wastewater: a DFT study
Author: Wang Xuchun
Journal: JOURNAL OF MOLECULAR MODELING. 2023; Vol. 29, Issue 1, pp. -. DOI: 10.1007/s00894-022-05410-6
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Comparative antibacterial analysis of the anthraquinone compounds based on the AIM theory, molecular docking, and dynamics simulation analysis
Author: Qi, Yanjiao; Liu, Yue; Zhang, Bo; Wang, Mingyang; Cao, Long; Song, Li; Jin, Nengzhi; Zhang, Hong
Journal: JOURNAL OF MOLECULAR MODELING. 2023; Vol. 29, Issue 1, pp. -. DOI: 10.1007/s00894-022-05406-2
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Quasi-planar Co atom-doped boron cluster: CoB192-
Author: Lu, Qi Liang; Liu, Xiao Dong; Luo, Qi Quan; Wang, Chen Ri
Journal: JOURNAL OF MOLECULAR MODELING. 2023; Vol. 29, Issue 1, pp. -. DOI: 10.1007/s00894-022-05404-4
