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Identification of potential CAMKK2 inhibitors based on virtual screening and molecular dynamics simulation
Author: Fe, Le; Zhao, Linan; Liang, Meichen; Ran, Kun; Fu, Jing; Qiu, Haoyu; Li, Fei; Shu, Mao
Journal: MOLECULAR SIMULATION. 2023; Vol. 49, Issue 1, pp. 27-35. DOI: 10.1080/08927022.2022.2123945
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A comprehensive theoretical investigation on the thiophene hydrodesulphurisation mechanism over sulphided Co-Mo catalysts supported by ZSM-5, FAU, Beta and MCM-22 zeolites
Author: Yin, Jiabin; Xia, Deping; Sun, Huai; Li, Suyang; Sun, Yingxin; Han, Sheng; Li, Qianggen
Journal: MOLECULAR SIMULATION. 2023; Vol. 49, Issue 1, pp. 36-59. DOI: 10.1080/08927022.2022.2123947
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Determining the flotation upgrading effect of shale oil on lignite via molecular dynamics simulation and experiment comparisons
Author: Guo, Xuanchen; He, Yaqun; Wang, Jie; Zhou, Rui
Journal: MOLECULAR SIMULATION. 2023; Vol. 49, Issue 1, pp. 141-151. DOI: 10.1080/08927022.2022.2133153
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Tunable mechanical properties of vulcanised styrene-butadiene rubber by regulating cross-linked molecular network structures
Author: Deng, Shengwei; Xu, Wentao; Zhang, Jing; Xu, Yin-gen
Journal: MOLECULAR SIMULATION. 2023; Vol. 49, Issue 1, pp. 133-140. DOI: 10.1080/08927022.2022.2133152
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Molecular dynamics simulation of synergistic effect between modified nanomontmorillonite and wax oil
Author: Zhao, Huijun; Jia, Jing; Lv, Xiaofei; Yu, Pengfei; Ding, Xiang
Journal: MOLECULAR SIMULATION. 2023; Vol. 49, Issue 2, pp. 186-196. DOI: 10.1080/08927022.2022.2141808
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Investigation of the interfacial interaction of carbon nanomaterials with asphalt matrix: insights from molecular simulations
Author: Yu, Caihua; Yang, Qilin
Journal: MOLECULAR SIMULATION. 2023; Vol. 49, Issue 2, pp. 208-222. DOI: 10.1080/08927022.2022.2148700
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Ion exchange selectivity (Mg2+, Ca2+ and K+) in hydrated Na-montmorillonite: insights from molecular dynamic simulations
Author: Huang, Yufeng; Zhang, Zhijun
Journal: MOLECULAR SIMULATION. 2023; Vol. 49, Issue 2, pp. 223-232. DOI: 10.1080/08927022.2022.2152062
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First-principles study of the adsorption and diffusion mechanisms of lithium dendrite growth
Author: Huang, Kai; Liu, Yu; Liu, Honglai
Journal: MOLECULAR SIMULATION. 2023; Vol. 49, Issue 3, pp. 284-291. DOI: 10.1080/08927022.2022.2159050
