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Journal of Molecular Modeling|November 26, 2011
Exploration of conformational transition in the aryl-binding site of human FXa using molecular dynamics simulationsJing-Fang Wang, Pei Hao, Yi-Xue Li, et al.Journal of Molecular Modeling|November 29, 2011
A specific pharmacophore model of sodium-dependent glucose co-transporter 2 (SGLT2) inhibitorsChunlei Tang, Xiaoyun Zhu, Dandan Huang, et al.Journal of Molecular Modeling|November 29, 2011
Oxygenation of the phenylhalocarbenes. Are they spin-allowed or spin-forbidden reactions?Al Mokhtar Lamsabhi, Inés Corral, Patricia Pérez, et al.Journal of Molecular Modeling|December 6, 2011
Protein kinase C mediated pH(i)-regulation of ROMK1 channels via a phosphatidylinositol-4,5-bisphosphate-dependent mechanismPo-Tsang Huang, Chien-Hsing Lee, Horng-Huei Liou, et al.Journal of Molecular Modeling|December 6, 2011
Molecular simulation of a series of benzothiazole PI3Kα inhibitors: probing the relationship between structural features, anti-tumor potency and selectivityJinan Wang, Fangfang Wang, Zhengtao Xiao, et al.Journal of Molecular Modeling|October 7, 2011
Combined DFT and BS study on the exchange coupling of dinuclear sandwich-type POM: comparison of different functionals and reliability of structure modelingBing Yin, GangLin Xue, JianLi Li, et al.Journal of Molecular Modeling|October 7, 2011
Molecular modeling of temperature dependence of solubility parameters for amorphous polymersXianping Chen, Cadmus Yuan, Cell K Y Wong, et al.Journal of Molecular Modeling|October 7, 2011
Size and chain length effects on structural behaviors of biphenylcyclohexane-based liquid crystal nanoclusters by a coarse-grained modelMing-Liang Liao, Shin-Pon Ju, Chun-Yi Chang, et al.Journal of Molecular Modeling|October 29, 2011
Substituent effects on geometric and electronic properties of iron tetraphenylporphyrin: a DFT investigationLu Wei, Yuanbin She, Yanmin Yu, et al.Journal of Molecular Modeling|February 14, 2012
Consequences of one-electron oxidation and one-electron reduction for 4-aminopyrimidine--DFT studiesEwa D Raczyńska, Katarzyna Kolczyńska, Tomasz M StępniewskiPageof 699