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Journal of Molecular Modeling|April 24, 2015
How Y357F, Y276F mutants affect the methylation activity of PRDM9: QM/MM MD and free energy simulationsYuzhuo Chu, Lu Sun, Shijun ZhongJournal of Molecular Modeling|April 28, 2015
Conformational stability of PCID2 upon DSS1 binding with molecular dynamics simulationQianjun Liu, Guodong Hu, Zanxia Cao, et al.Journal of Molecular Modeling|August 6, 2016
Insight into the kinetics and thermodynamics of the hydride transfer reactions between quinones and lumiflavin: a density functional theory studyClorice R Reinhardt, Tanner C Jaglinski, Ashly M Kastenschmidt, et al.Journal of Molecular Modeling|August 6, 2016
In-silico studies on DegP protein of Plasmodium falciparum in search of anti-malarialsDrista Sharma, Rani Soni, Sachin Patel, et al.Journal of Molecular Modeling|August 6, 2016
The dopamine D2 receptor dimer and its interaction with homobivalent antagonists: homology modeling, docking and molecular dynamicsAgnieszka A Kaczor, Manuela Jörg, Ben CapuanoJournal of Molecular Modeling|August 6, 2016
H2 adsorption and dissociation on PdO(101) films supported on rutile TiO2 (110) facet: elucidating the support effect by DFT calculationsXiongfei Sun, Xing Peng, Xianglan Xu, et al.Journal of Molecular Modeling|August 3, 2016
A theoretical investigation of the interactions between hydroxyl-functionalized ionic liquid and water/methanol/dimethyl sulfoxideShuang Zhao, XinZhe Tian, YunLai Ren, et al.Journal of Molecular Modeling|April 9, 2020
All-electron basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides: application in calculations of atomic and molecular propertiesI B Ferreira, C T Campos, F E JorgeJournal of Molecular Modeling|May 8, 2020
Laser-induced depletion of ultrathin PFPE lubricants using a quantitative coarse-grained modelBei Li, Anqi Lei, Qiubo Chen, et al.Journal of Molecular Modeling|May 9, 2020
Theoretical analysis of the regio- and stereoselective synthesis of spiroisoxazolinesNivedita AcharjeePageof 698