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Molecular dynamics-based analysis of the factors influencing the CO2 replacement of methane hydrate
Author: Li, Weirong; Xu, Haobin; Ma, Xinle; Dong, Zhenzhen; Lei, Gang; Qian, Shihao; Wei, Xin; Pan, Xu
Journal: JOURNAL OF MOLECULAR GRAPHICS & MODELLING. 2023; Vol. 119, Issue , pp. -. DOI: 10.1016/j.jmgm.2022.108394
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SuHAN: Substructural hierarchical attention network for molecular representation
Author: Ren, Tao; Zhang, Haodong; Shi, Yang; Luo, Ximeng; Zhou, Siqi
Journal: JOURNAL OF MOLECULAR GRAPHICS & MODELLING. 2023; Vol. 119, Issue , pp. -. DOI: 10.1016/j.jmgm.2022.108401
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Surface wettability of various phases of titania thin films: Atomic-scale simulation studies
Author: Zhu, Peng; Dastan, Davoud; Liu, Lin; Wu, Lingkang; Shi, Zhicheng; Chu, Qian-Qian; Altaf, Faizah; Mohammed, Mustafa K. A.
Journal: JOURNAL OF MOLECULAR GRAPHICS & MODELLING. 2023; Vol. 118, Issue , pp. -. DOI: 10.1016/j.jmgm.2022.108335
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On the possibility of using the Ti@Si16 superatom as a novel drug delivery carrier for different drugs: A DFT study
Author: Zhang, Li; Zhang, Jia-Chen; Shi, Ling-Fei; Cheng, Xin; Chen, Jing-Hua; Sun, Wei-Ming
Journal: JOURNAL OF MOLECULAR GRAPHICS & MODELLING. 2023; Vol. 118, Issue , pp. -. DOI: 10.1016/j.jmgm.2022.108378
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Synthesis mechanism of dimethylhexane-1,6-dicarbamate from 1,6-hex-amethylenediamine, urea and methanol: A molecular scale study based on density functional theory
Author: Yu, Tao; Si, Yitao; Zhou, Jiancheng; Liu, Maochang
Journal: JOURNAL OF MOLECULAR GRAPHICS & MODELLING. 2023; Vol. 118, Issue , pp. -. DOI: 10.1016/j.jmgm.2022.108349
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Binding affinity prediction for antibody-protein antigen complexes: A machine learning analysis based on interface and surface areas
Author: Yang, Yong Xiao; Wang, Pan; Zhu, Bao Ting
Journal: JOURNAL OF MOLECULAR GRAPHICS & MODELLING. 2023; Vol. 118, Issue , pp. -. DOI: 10.1016/j.jmgm.2022.108364
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The binding affinity of human pediatric respiratory syncytial virus Phosphoprotein?s C-terminal tail to nucleocapsid can be improved by a rationally designed halogen-bonded system
Author: Xue, Yaqi; Shi, Xiangxiang; Feng, Dengmei; Wang, Yunhong
Journal: JOURNAL OF MOLECULAR GRAPHICS & MODELLING. 2023; Vol. 118, Issue , pp. -. DOI: 10.1016/j.jmgm.2022.108374
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First-principles calculations to investigate electronic structures and magnetic regulation of non-metallic elements doped BP with point defects
Author: Wen, Junqing; Li, Ning; Shi, Qiulong; Wu, Hua; Feng, Xia; Wang, Chun; Zhang, Jianmin
Journal: JOURNAL OF MOLECULAR GRAPHICS & MODELLING. 2023; Vol. 118, Issue , pp. -. DOI: 10.1016/j.jmgm.2022.108370
