OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Molecular Graphics & Modelling is 29. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-03-01 to 2024-03-01.)

Article	Citations
Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical response	68
Cyclic versus straight chain oligofuran as sensor: A detailed DFT study	65
Borophene as an electronic sensor for metronidazole drug: A computational study	62
Virtual screening and molecular dynamics study of approved drugs as inhibitors of spike protein S1 domain and ACE2 interaction in SARS-CoV-2	60
Exploring how structural and dynamic properties of bovine and canine serum albumins differ from human serum albumin	51
Prioritizing potential ACE2 inhibitors in the COVID-19 pandemic: Insights from a molecular mechanics-assisted structure-based virtual screening experiment	50
Rutin and flavone analogs as prospective SARS-CoV-2 main protease inhibitors: In silico drug discovery study	47
High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study	45
Evaluation of consensus scoring methods for AutoDock Vina, smina and idock	45
E484K mutation in SARS-CoV-2 RBD enhances binding affinity with hACE2 but reduces interactions with neutralizing antibodies and nanobodies: Binding free energy calculation studies	44
Co2YZ (Y= Cr, Nb, Ta, V and Z= Al, Ga) Heusler alloys under the effect of pressure and strain	44
Molecular dynamics simulation for membrane separation and porous materials: A current state of art review	43
End-capped group modification on cyclopentadithiophene based non-fullerene small molecule acceptors for efficient organic solar cells; a DFT approach	43
A first principles investigation on the influence of transition-metal elements on the structural, mechanical, and anisotropic properties of CaM2Al20 intermetallics	43
Molecular dynamics simulations of choline chloride and phenyl propionic acid deep eutectic solvents: Investigation of structural and dynamics properties	37
Interaction studies of kidney biomarker volatiles on black phosphorene nanoring: A first-principles investigation	37
Thermodynamic properties and hysteresis loops in a hexagonal core-shell nanoparticle	37
Insight into the vacancy effects on mechanical and electronic properties of V5Si3 silicides from first-principles calculations	36
Pinpointing the potential hits for hindering interaction of SARS-CoV-2 S-protein with ACE2 from the pool of antiviral phytochemicals utilizing molecular docking and molecular dynamics (MD) simulations	35
New insights into NO adsorption on alkali metal and transition metal doped graphene nanoribbon surface: A DFT approach	35
Exploring the impact of central core modifications among several push-pull configurations to enhance nonlinear optical response	34
Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study	33
Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells	33
DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications	32
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease	32

Separation of methane from ethane and propane by selective adsorption and diffusion in MOF Cu-BTC: A molecular simulation study	30
Ngn (Ng= Ne, Ar, Kr, Xe, and Rn; n=1, 2) encapsulated porphyrin-like porous C24N24 fullerene: A quantum chemical study	30
Molecular insight into the smart functionalized TMC-Fullerene nanocarrier in the pH-responsive adsorption and release of anti-cancer drugs	29
Interaction of small molecules with the SARS-CoV-2 papain-like protease: In silico studies and in vitro validation of protease activity inhibition using an enzymatic inhibition assay	29