Journal of Molecular Graphics and Modelling

Title Publication Date Language Citations
Selection of heterocycles for drug design2004/09/01English84
Induced-fit docking studies of the active and inactive states of protein tyrosine kinases2009/11/01English80
Binding mode analysis, dynamic simulation and binding free energy calculations of the MurF ligase from Acinetobacter baumannii2017/10/01English79
Reaction analysis and visualization of ReaxFF molecular dynamics simulations2014/09/01English79
Tuning the push–pull configuration for efficient second-order nonlinear optical properties in some chalcone derivatives2016/07/01English78
Similarities among receptor pockets and among compounds: Analysis and application to in silico ligand screening2005/09/01English78
Pharao: Pharmacophore alignment and optimization2008/09/01English78
Pharmacophore modeling studies of type I and type II kinase inhibitors of Tie22009/02/01English78
Metal chelating ability and antioxidant properties of Curcumin-metal complexes – A DFT approach2018/01/01English78
A practical approach to docking of zinc metalloproteinase inhibitors2004/03/01English76
Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics2013/04/01English76
A DFT-based quantum theoretic QSAR study of aromatic and heterocyclic sulfonamides as carbonic anhydrase inhibitors against isozyme, CA-II2007/11/01English75
Molecular docking and molecular dynamics simulation studies of GPR40 receptor–agonist interactions2010/06/01English73
Intermolecular interaction in nucleobases and dimethyl sulfoxide/water molecules: A DFT, NBO, AIM and NCI analysis2017/11/01English70
On representation of proteins by star-like graphs2007/07/01English69
Prediction of lysine crotonylation sites by incorporating the composition of k -spaced amino acid pairs into Chou’s general PseAAC2017/10/01English69
Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical response2020/06/01English68
Molecular modeling study of β-cyclodextrin complexes with (+)-catechin and (−)-epicatechin2007/09/01English68
Docking and ADMET prediction of few GSK-3 inhibitors divulges 6-bromoindirubin-3-oxime as a potential inhibitor2016/04/01English68
Thermodynamic and mechanical properties of epoxy resin DGEBF crosslinked with DETDA by molecular dynamics2008/06/01English68
Discovery of new potent human protein tyrosine phosphatase inhibitors via pharmacophore and QSAR analysis followed by in silico screening2007/03/01English68
Predicting human liver microsomal stability with machine learning techniques2008/02/01English67
A support vector machines approach for virtual screening of active compounds of single and multiple mechanisms from large libraries at an improved hit-rate and enrichment factor2008/06/01English66
Cyclic versus straight chain oligofuran as sensor: A detailed DFT study2020/06/01English66
Feature-preserving adaptive mesh generation for molecular shape modeling and simulation2008/06/01English65
Can Si-doped graphene activate or dissociate O2 molecule?2013/02/01English65
A DFT study on the physical adsorption of cyclophosphamide derivatives on the surface of fullerene C60 nanocage2014/07/01English65
Effect of graphene oxide on the conformational transitions of amyloid beta peptide: A molecular dynamics simulation study2015/09/01English65
HBonanza: A computer algorithm for molecular-dynamics-trajectory hydrogen-bond analysis2011/11/01English64
Borophene as an electronic sensor for metronidazole drug: A computational study2020/05/01English63