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Journal of Molecular Modeling|November 1, 2012
Theoretical investigation of a novel high density cage compound 4,8,11,14,15-pentanitro-2,6,9,13-tetraoxa-4,8,11,14,15-pentaazaheptacyclo[5.5.1.1(3,11).1(5,9)] pentadecaneHe Lin, Shun-guan Zhu, Lin Zhang, et al.Journal of Molecular Modeling|November 1, 2012
Probing mechanism of metal catalyzed hydrolysis of Thymidylyl (3'-O, 5'-S) thymidine phosphodiester derivativesMahboobeh Rahimian, Shridhar P GejjiJournal of Molecular Modeling|November 2, 2012
Interplay between halogen bonds and hydrogen bonds in OH/SH···HOX···HY (X = Cl, Br; Y = F, Cl, Br) complexesWenjie Wu, Yanli Zeng, Xiaoyan Li, et al.Journal of Molecular Modeling|November 13, 2012
Computational design of a CNT carrier for a high affinity bispecific anti-HER2 antibody based on trastuzumab and pertuzumab FabsKarim Salazar-Salinas, Carlos Kubli-Garfias, Jorge M SeminarioJournal of Molecular Modeling|November 13, 2012
The role of fluorine in stabilizing the bioactive conformation of dihydroorotate dehydrogenase inhibitorsSilvia Bonomo, Paolo Tosco, Marta Giorgis, et al.Journal of Molecular Modeling|November 15, 2012
Assessing the quantum mechanical level of theory for prediction of linear and nonlinear optical properties of push-pull organic moleculesDiego Paschoal, Hélio F Dos SantosJournal of Molecular Modeling|November 15, 2012
Aqueous solvent effects on the conformational space of tryptamine. Structural and electronic analysisRosana M Lobayan, María C Pérez Schmit, Alicia H Jubert, et al.Journal of Molecular Modeling|November 15, 2012
Can cyclic HIV protease inhibitors bind in a non-preferred form? An ab initio, DFT and MM-PB(GB)SA studyDaniel P Oehme, Robert T C Brownlee, David J D WilsonJournal of Molecular Modeling|November 16, 2012
Simulation of laser radiation effects on low dimensionality structuresIliana María Ramírez, Jorge Iván Usma, Francisco Eugenio LópezJournal of Molecular Modeling|May 16, 2014
Menshutkin reaction between DABCO and benzyfluoride/fluorodiphenylmethane: a mechanistic studyAmritpal Singh, Neetu GoelPageof 695