Journal of Molecular Modeling

Titel Veröffentlichungsdatum Sprache Zitate
Acetylcholine nicotinic receptors: finding the putative binding site of allosteric modulators using the “blind docking” approach2005/12/22English59
Effect of metal Ions (Ni2+, Cu2+ and Zn2+) and water coordination on the structure of L-phenylalanine, L-tyrosine, L-tryptophan and their zwitterionic forms2011/03/02English58
A force field for dynamic Cu-BTC metal-organic framework2010/04/28English58
Molecular surface electrostatic potentials and anesthetic activity2006/09/22English58
Molecular modeling of temperature dependence of solubility parameters for amorphous polymers2011/10/06English58
Is hyper-hardness more chemically relevant than expected?2013/03/12English57
Theoretical and experimental study of guar gum sulfation2021/01/01English57
Designing dithienothiophene (DTT)-based donor materials with efficient photovoltaic parameters for organic solar cells2019/07/13English57
Boron nitride cages from B12N12 to B36N36: square–hexagon alternants vs boron nitride tubes2006/04/29English56
AM1* parameters for phosphorus, sulfur and chlorine2003/12/0156
A reexamination of the propensities of amino acids towards a particular secondary structure: classification of amino acids based on their chemical structure2008/05/27English56
Aromaticity, response, and nonlinear optical properties of sumanene modified with boron and nitrogen atoms2014/12/01English55
Architecture, electronic structure and stability of TM@Ge(n) (TM = Ti, Zr and Hf; n = 1-20) clusters: a density functional modeling2011/05/28English55
A plausible explanation for enhanced bioavailability of P-gp substrates in presence of piperine: simulation for next generation of P-gp inhibitors2012/08/04English55
Large-scale virtual screening for the identification of new Helicobacter pylori urease inhibitor scaffolds2011/12/03English55
Topological analysis of aromatic halogen/hydrogen bonds by electron charge density and electrostatic potentials2009/10/10English55
Predicting anti-HIV activity of 2,3-diaryl-1,3-thiazolidin-4-ones: computational approach using reformed eccentric connectivity index2004/11/03English55
Mechanism of antioxidant properties of quercetin and quercetin-DNA complex2020/05/12English55
DPT tautomerization of the long A∙A* Watson-Crick base pair formed by the amino and imino tautomers of adenine: combined QM and QTAIM investigation2013/05/29English54
All-Orientation Search and All-Placement Search in Comparative Molecular Field Analysis1998/08/2854
Binding free energy calculations of N-sulphonyl-glutamic acid inhibitors of MurD ligase2009/02/06English54
Lanthanide complex coordination polyhedron geometry prediction accuracies of ab initio effective core potential calculations2006/02/08English54
N–H bond cleavage of ammonia on graphene-like B36 borophene: DFT studies2016/03/11English54
Pharmacophore modeling, molecular docking, QSAR, and in silico ADMET studies of gallic acid derivatives for immunomodulatory activity2011/10/27English54
The antiradical activity of some selected flavones and flavonols. Experimental and quantum mechanical study2015/11/11English54
Substitution, cooperative, and solvent effects on π pnicogen bonds in the FH2P and FH2As complexes2012/05/09English54
Evaluation of overlap integrals with integer and noninteger n Slater-type orbitals using auxiliary functions2002/09/0154
Comparative analysis of surface electrostatic potentials of carbon, boron/nitrogen and carbon/boron/nitrogen model nanotubes2004/10/14English54
Benchmarking DFT methods with small basis sets for the calculation of halogen-bond strengths2017/02/01English53
Investigation of H-bonding and halogen-bonding effects in dichloroacetic acid: DFT calculations of NQR parameters and QTAIM analysis2012/06/27English53