Journal of Molecular Graphics and Modelling

Title Publication Date Language Citations
The intercalation of DNA double helices with doxorubicin and nagalomycin2007/07/01English63
Insights into designing the dual-targeted HER2/HSP90 inhibitors2010/08/01English62
The signature molecular descriptor2004/03/01English62
Nature of bonding and cooperativity in linear DMSO clusters: A DFT, AIM and NCI analysis2018/05/01English61
Antileishmanial phytochemical phenolics: Molecular docking to potential protein targets2014/03/01English61
Prediction of protein structural class for low-similarity sequences using Chou’s pseudo amino acid composition and wavelet denoising2017/09/01English60
Protein secondary structure prediction: A survey of the state of the art2017/09/01English59
Interactions of B12N12 fullerenes on graphene and boron nitride nanosheets: A DFT study2019/01/01English59
Open source molecular modeling2016/09/01English58
Position of helical kinks in membrane protein crystal structures and the accuracy of computational prediction2009/06/01English58
Virtual screening and molecular dynamics study of approved drugs as inhibitors of spike protein S1 domain and ACE2 interaction in SARS-CoV-22020/12/01English58
Architecture with GIDEON, a program for design in structural DNA nanotechnology2006/12/01English58
Exploring the protein folding free energy landscape: coupling replica exchange method with P3ME/RESPA algorithm2004/05/01English58
Beware of q2!2002/01/01English57
3D-QSAR (CoMFA and CoMSIA) and pharmacophore (GALAHAD) studies on the differential inhibition of aldose reductase by flavonoid compounds2010/11/01English57
Enhanced stability of a naringenin/2,6-dimethyl β-cyclodextrin inclusion complex: Molecular dynamics and free energy calculations based on MM- and QM-PBSA/GBSA2014/05/01English57
Flap opening mechanism of HIV-1 protease2006/05/01English57
Na-ion batteries based on the inorganic BN nanocluster anodes: DFT studies2017/06/01English57
Prediction of lysine propionylation sites using biased SVM and incorporating four different sequence features into Chou’s PseAAC2017/09/01English57
Complete atomistic model of a bacterial cytoplasm for integrating physics, biochemistry, and systems biology2015/05/01English56
Pharmacophore modeling, virtual screening, docking and in silico ADMET analysis of protein kinase B (PKB β) inhibitors2013/05/01English54
Computational strategies for the automated design of RNA nanoscale structures from building blocks using NanoTiler2008/10/01English54
Pharmacophore modeling and virtual screening studies to design some potential histone deacetylase inhibitors as new leads2008/02/01English54
Visualizing convolutional neural network protein-ligand scoring2018/09/01English54
Ultrafast shape recognition: Evaluating a new ligand-based virtual screening technology2009/04/01English53
How amantadine and rimantadine inhibit proton transport in the M2 protein channel2008/10/01English53
Predicting anti-HIV-1 activity of 6-arylbenzonitriles: Computational approach using superaugmented eccentric connectivity topochemical indices2008/02/01English52
Molecular basis for benzimidazole resistance from a novel β-tubulin binding site model2013/09/01English52
Molecular modelling and competition binding study of Br-noscapine and colchicine provide insight into noscapinoid–tubulin binding site2011/06/01English52
Exploring how structural and dynamic properties of bovine and canine serum albumins differ from human serum albumin2020/07/01English52