Journal Of Molecular Modeling

Structure-based identification of potent VEGFR-2 inhibitors from in vivo metabolites of a herbal ingredient

Molecular dynamics of fentanyl bound to -opioid receptor

Physical properties of model biological lipid bilayers: insights from all-atom molecular dynamics simulations

Rotation-vibrational energies for some diatomic molecules with improved Rosen-Morse potential in D-dimensions

Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study

Influence of dislocations, twins, and stacking faults on the fracture behavior of nanocrystalline Ni nanowire under constant bending load: a molecular dynamics study

Computational study on acetamiprid-molecular imprinted polymer

Potential antidiabetic activity and molecular docking studies of novel synthesized 3.6-dimethyl-5-oxo-pyrido[4-f][4]triazepino[3-a]benzimidazole and 10-amino-2-methyl-4-oxo pyrimido[2-a]benzimidazole derivatives

Designing indaceno thiophene-based three new molecules containing non-fullerene acceptors as strong electron withdrawing groups with DFT approaches

The Hellmann-Feynman theorem: a perspective