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Journal of Molecular Modeling|January 6, 2019
The chalcogen bond in F2P(S)N⋅⋅⋅SX2, F2PNS⋅⋅⋅SX2, F2PSN⋅⋅⋅SX2 (X = F, Cl, Br, OH, CH3, NH2) complexesNan Yan, Suhong Huo, Xiaoyan Li, et al.Journal of Molecular Modeling|January 6, 2019
Correction of diffusion calculations when using two types of non-rectangular simulation boxes in molecular simulationsTing Cao, Xiangfei Ji, Jinpeng Wu, et al.Journal of Molecular Modeling|January 8, 2019
Revisiting the halogen bonding between phosphodiesterase type 5 and its inhibitorsWiktoria Jedwabny, Edyta Dyguda-KazimierowiczJournal of Molecular Modeling|November 28, 2019
Computer-aided identification of lead compounds as Staphylococcal epidermidis FtsZ inhibitors using molecular docking, virtual screening, DFT analysis, and molecular dynamic simulationSwayansiddha Tripathy, Susanta Kumar Sahu, Mohammed Afzal Azam, et al.Journal of Molecular Modeling|November 28, 2019
Theoretical study on simultaneous removal of SO2, NO, and Hg0 over graphene: competitive adsorption and adsorption type changeXiaomin Zhao, Kai Li, Ping Ning, et al.Journal of Molecular Modeling|November 29, 2019
A new approach to estimate atomic energiesDariush H ZadehJournal of Molecular Modeling|November 21, 2019
Most of the field/inductive substituent effect works through the bondsHalina Szatylowicz, Anna Jezuita, Krzysztof Ejsmont, et al.Journal of Molecular Modeling|November 30, 2017
Electronic structure and bonding of the dinuclear metal M2(CO)10 decacarbonyls: applications of natural orbitals for chemical valenceRafik Menacer, Abdelghani May, Lotfi Belkhiri, et al.Journal of Molecular Modeling|December 1, 2017
Molecular dynamics calculation on structures, stabilities, mechanical properties, and energy density of CL-20/FOX-7 cocrystal explosivesGui-Yun Hang, Wen-Li Yu, Tao Wang, et al.Journal of Molecular Modeling|December 22, 2017
Behavior of BsoBI endonuclease in the presence and absence of DNAJakub Štěpán, Ivo Kabelka, Jaroslav Koča, et al.Pageof 708