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Journal of Molecular Graphics & Modelling|June 20, 2017
In silico modeling on ADME properties of natural products: Classification models for blood-brain barrier permeability, its application to traditional Chinese medicine and in vitro experimental validationXiuqing Zhang, Ting Liu, Xiaohui Fan, et al.Journal of Molecular Graphics & Modelling|June 3, 2017
Design and computational support for the binding stability of a new CCR5/CXCR4 dual tropic inhibitor: Computational design of a CCR5/CXCR4 drugCooper A Taylor, Bill R Miller, Carol A ParishJournal of Molecular Graphics & Modelling|June 24, 2017
Drug Resistance Mechanism of L10F, L10F/N88S and L90M mutations in CRF01_AE HIV-1 protease: Molecular dynamics simulations and binding free energy calculationsC S Vasavi, Ramasamy Tamizhselvi, Punnagai MunusamiJournal of Molecular Graphics & Modelling|May 2, 2017
Computational investigation of fullerene-DNA interactions: Implications of fullerene's size and functionalization on DNA structure and binding energeticsKonstantinos D Papavasileiou, Aggelos Avramopoulos, Georgios Leonis, et al.Journal of Molecular Graphics & Modelling|May 2, 2017
Hybrid Voronoi diagrams, their computation and reduction for applications in computational biochemistryMartin Manak, Michal Zemek, Jakub Szkandera, et al.Journal of Molecular Graphics & Modelling|May 2, 2017
In silico drug repurposing of FDA-approved drugs to predict new inhibitors for drug resistant T315I mutant and wild-type BCR-ABL1: A virtual screening and molecular dynamics studyFarzin Sohraby, Milad Bagheri, Masoud Aliyar, et al.Journal of Molecular Graphics & Modelling|May 2, 2017
Probing the inhibitory activity of epigallocatechin-gallate on toxic aggregates of mutant (L84F) SOD1 protein through geometry based sampling and steered molecular dynamicsE Srinivasan, R RajasekaranJournal of Molecular Graphics & Modelling|November 28, 2009
Characterization of the conformational ensemble from bioactive N-acylhydrazone derivativesLaercio Pol-Fachin, Carlos Alberto Massour Fraga, Eliezer J Barreiro, et al.Journal of Molecular Graphics & Modelling|April 23, 2018
Computational approach for generating robust models for discovering novel molecules as Cyclin Dependent Kinase 4 inhibitorsV Divya, V L Pushpa, S Sarithamol, et al.Journal of Molecular Graphics & Modelling|June 18, 2018
Molecular dynamics simulation for rational protein engineering: Present and future prospectusMaryam Rouhani, Farnaz Khodabakhsh, Dariush Norouzian, et al.Pageof 408