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Journal of Molecular Graphics & Modelling|June 6, 2016
BIM (BCL-2 interacting mediator of cell death) SAHB (stabilized α helix of BCL2) not always convinces BAX (BCL-2-associated X protein) for apoptosisSharad Verma, Sukriti Goyal, Chetna Tyagi, et al.
Journal of Molecular Graphics & Modelling|July 3, 2016
Binding mechanism of CDK5 with roscovitine derivatives based on molecular dynamics simulations and MM/PBSA methodsKeke Dong, Xuan Wang, Xueyu Yang, et al.
Journal of Molecular Graphics & Modelling|November 12, 2015
Rational design of a carboxylic esterase RhEst1 based on computational analysis of substrate bindingQi Chen, Zheng-Jiao Luan, Hui-Lei Yu, et al.
Journal of Molecular Graphics & Modelling|July 8, 2014
Trends in predicted chemoselectivity of cytochrome P450 oxidation: B3LYP barrier heights for epoxidation and hydroxylation reactionsPatrik Rydberg, Richard Lonsdale, Jeremy N Harvey, et al.
Journal of Molecular Graphics & Modelling|July 8, 2014
Theoretical prediction of structural, vibrational and NMR parameters of plastic optical fiber (POF) material precursors. Cis and trans perhydro- and perfluoro-2-methylene-4,5-dimethyl-1,3-dioxolanesFarhod Nozirov, Teobald Kupka, Michał Stachów
Journal of Molecular Graphics & Modelling|January 1, 2014
Multivariate SAR and QSAR of cucurbitacin derivatives as cytotoxic compounds in a human lung adenocarcinoma cell lineKaren L Lang, Izabella T Silva, Vanessa R Machado, et al.
Journal of Molecular Graphics & Modelling|May 23, 2012
QM/MM study of catalytic mechanism of Xylanase Cex from Cellulomonas fimiJingli Liu, Chunchun Zhang, Dingguo Xu
Journal of Molecular Graphics & Modelling|May 22, 2012
Extensive ligand-based modeling and in silico screening reveal nanomolar inducible nitric oxide synthase (iNOS) inhibitorsGhadeer A R Y Suaifan, Mayyada Shehadehh, Hebah Al-Ijel, et al.
Journal of Molecular Graphics & Modelling|March 19, 2016
Application of DPD in the design of polymeric nano-micelles as drug carriersMohammad Ramezani, Jamal Shamsara
Journal of Molecular Graphics & Modelling|May 17, 2016
Influence of density and environmental factors on decomposition kinetics of amorphous polylactide - Reactive molecular dynamics studiesA Mlyniec, M Ekiert, A Morawska-Chochol, et al.
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