Journal Of Molecular Graphics & Modelling

Exploring the selectivity of inhibitor complexes with Bcl-2 and Bcl-XL: A molecular dynamics simulation approach

Reversible hydrogen adsorption on Li-decorated T-graphene flake: The effect of electric field

Revealing the molecular interactions of aptamers that specifically bind to the extracellular domain of HER2 cancer biomarker protein: An in silico assessment

Interactions of B12N12 fullerenes on graphene and boron nitride nanosheets: A DFT study

Prediction of AChE-ligand affinity using the umbrella sampling simulation

Computational study of substituent effects on the acidity, toxicity and chemical reactivity of bacteriostatic sulfonamides

Polyproline chains destabilize the Alzheimer's amyloid-beta protofibrils: A molecular dynamics simulation study

Exploring the novel heterocyclic derivatives as lead molecules for design and development of potent anticancer agents

A molecular electron density theory study on the [3+2] cycloaddition reaction of 5-dimethyl-1-pyrroline N-oxide with 2-cyclopentenone

Molecular design of 7-TetraCN derivatives with reduced bioconcentration using 3D-QSAR modeling, full factorial design, and molecular docking