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Journal of Molecular Modeling|December 19, 2018
A simulation environment for polymeric nanoparticles based on multi-agent systemsAlexandre de O Zamberlan, Guilherme C Kurtz, Tomas L Gomes, et al.Journal of Molecular Modeling|January 4, 2019
Theoretical investigations on structures, stability, energetic performance, sensitivity, and mechanical properties of CL-20/TNT/HMX cocrystal explosives by molecular dynamics simulationGui-Yun Hang, Wen-Li Yu, Tao Wang, et al.Journal of Molecular Modeling|January 6, 2019
Fullerene-like boron nitride cages BxNy (x + y = 28): stabilities and electronic properties from density functional theory computationA Rodríguez Juárez, M Salazar Villanueva, D Cortés-Arriagada, et al.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.Pageof 697