Journal of Molecular Graphics and Modelling

Title Publication Date Language Citations
Automatic atom type and bond type perception in molecular mechanical calculations2006/10/01English3,867
Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm2012/09/01English1,459
MMTSB Tool Set: enhanced sampling and multiscale modeling methods for applications in structural biology2004/05/01English720
Fast empirical pKa prediction by Ewald summation2006/12/01English323
Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methods2010/09/01English319
Free-energy landscape, principal component analysis, and structural clustering to identify representative conformations from molecular dynamics simulations: The myoglobin case2009/06/01English290
LigScore: a novel scoring function for predicting binding affinities2005/04/01English262
GPU-accelerated molecular modeling coming of age2010/09/01English262
Generalized-ensemble algorithms: enhanced sampling techniques for Monte Carlo and molecular dynamics simulations2004/05/01English245
The importance of the domain of applicability in QSAR modeling2008/06/01English203
Statistical external validation and consensus modeling: A QSPR case study for Koc prediction2007/03/01English199
POVME: An algorithm for measuring binding-pocket volumes2011/02/01English171
BINANA: A novel algorithm for ligand-binding characterization2011/04/01English167
eHiTS: A new fast, exhaustive flexible ligand docking system2007/07/01English152
Characterization and comparison of pore landscapes in crystalline porous materials2013/07/01English130
Hexagonal boron nitride nanosheet as novel drug delivery system for anticancer drugs: Insights from DFT calculations and molecular dynamics simulations2019/06/01English116
3D-MoRSE descriptors explained2014/11/01English112
How do carbon nanotubes serve as carriers for gemcitabine transport in a drug delivery system?2011/02/01English108
Vibrational analysis and formation mechanism of typical deep eutectic solvents: An experimental and theoretical study2016/07/01English104
Quaternions in molecular modeling2007/01/01English101
Comparative investigation of thermal and mechanical properties of cross-linked epoxy polymers with different curing agents by molecular dynamics simulation2015/11/01English99
B 24 N 24 fullerene as a carrier for 5-fluorouracil anti-cancer drug delivery: DFT studies2017/10/01English99
First principles study for the key electronic, optical and nonlinear optical properties of novel donor-acceptor chalcones2017/03/01English96
Prediction of passive blood–brain partitioning: Straightforward and effective classification models based on in silico derived physicochemical descriptors2010/06/01English91
QSPR modeling of flash points: An update2007/09/01English89
A possible model of benzimidazole binding to β-tubulin disclosed by invoking an inter-domain movement2004/12/01English89
Molecular dynamics simulations for selection of kinetic hydrate inhibitors2005/06/01English89
Assessing the reliability of a QSAR model's predictions2005/06/01English86
Gas sensing properties of platinum derivatives of single-walled carbon nanotubes: A DFT analysis2009/08/01English86
Binding mode analyses and pharmacophore model development for sulfonamide chalcone derivatives, a new class of α-glucosidase inhibitors2008/06/01English85