Journal of Molecular Modeling

Titel Veröffentlichungsdatum Sprache Zitate
ADME evaluation in drug discovery2002/12/01English68
Homology modeling, molecular dynamics, e-pharmacophore mapping and docking study of Chikungunya virus nsP2 protease2011/03/29English68
Quantum chemical study of the inhibition of the corrosion of mild steel in H2SO4 by some antibiotics2009/02/19English68
Nature of halogen bonding. A study based on the topological analysis of the Laplacian of the electron charge density and an energy decomposition analysis2012/10/18English68
The 2(N+1)2 rule for spherical aromaticity: further validation2001/05/01English68
Direct ab initio dynamics studies of the hydrogen abstraction reactions of hydrogen atom with n-propyl radical and isopropyl radical2004/12/09English67
A new visualization scheme of chemical energy density and bonds in molecules2005/05/12English67
Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations2014/03/16English67
Molecular modeling of the piezoelectric effect in the ferroelectric polymer poly(vinylidene fluoride) (PVDF)2013/06/02English67
Non-covalent interactions – QTAIM and NBO analysis2012/07/08English67
Structure-based method for analyzing protein?protein interfaces2004/02/0167
Markovian chemicals "in silico" design (MARCH-INSIDE), a promising approach for computer-aided molecular design I: discovery of anticancer compounds2003/09/16English67
Prediction of the n-Octanol/Water Partition Coefficient, logP, Using a Combination of Semiempirical MO-Calculations and a Neural Network1997/03/2867
Hierarchic system of QSAR models (1D–4D) on the base of simplex representation of molecular structure2005/10/20English66
Quantum-chemical investigation of the structure and the antioxidant properties of α-lipoic acid and its metabolites2011/11/30English66
A DFT study on the sensing behavior of a BC2N nanotube toward formaldehyde2013/06/26English65
Carbon nanotube functionalization with carboxylic derivatives: a DFT study2012/08/31English63
Easy methods to study the smart energetic TNT/CL-20 co-crystal2013/09/17English63
Study on the Mechanical Properties of Rubber Asphalt by Molecular Dynamics Simulation2019/11/28English63
Regression formulae for ab initio and density functional calculated chemical shifts2005/03/24English62
Relationship between mutation of serine residue at 315th position in M. tuberculosis catalase-peroxidase enzyme and Isoniazid susceptibility: An in silico analysis2010/07/01English62
Quantum chemical study in the direction to design efficient donor-bridge-acceptor triphenylamine sensitizers with improved electron injection2012/06/21English62
Insights into the strength and nature of carbene···halogen bond interactions: a theoretical perspective2013/03/02English61
Predicting anti-HIV activity of TIBO derivatives: a computational approach using a novel topological descriptor2002/08/0161
Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications2021/08/07English61
A QSAR study of radical scavenging antioxidant activity of a series of flavonoids using DFT based quantum chemical descriptors – the importance of group frontier electron density2011/11/13English61
Molecular Modelling of a Multiphosphorylated Sequence Motif Bound to Hydroxyapatite Surfaces2000/02/0160
Active components of frequently used β-blockers from the aspect of computational study2012/05/29English59
Substituent effects on the properties of the hemi-bonded complexes (XH2P···NH2Y)+ (X, Y=H, F, Cl, Br, NH2, CH3, OH)2015/12/07English59
Sensing behavior of Al-rich AlN nanotube toward hydrogen cyanide2013/01/26English59