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 2020-11-01 to 2024-11-01.)

Article	Citations
Virtual screening and molecular dynamics study of approved drugs as inhibitors of spike protein S1 domain and ACE2 interaction in SARS-CoV-2	66
Prioritizing potential ACE2 inhibitors in the COVID-19 pandemic: Insights from a molecular mechanics-assisted structure-based virtual screening experiment	55
Rutin and flavone analogs as prospective SARS-CoV-2 main protease inhibitors: In silico drug discovery study	54
Co2YZ (Y= Cr, Nb, Ta, V and Z= Al, Ga) Heusler alloys under the effect of pressure and strain	53
End-capped group modification on cyclopentadithiophene based non-fullerene small molecule acceptors for efficient organic solar cells; a DFT approach	52
Molecular dynamics simulation for membrane separation and porous materials: A current state of art review	51
Molecular dynamics simulations of choline chloride and phenyl propionic acid deep eutectic solvents: Investigation of structural and dynamics properties	48
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	47
High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study	46
Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells	46
New insights into NO adsorption on alkali metal and transition metal doped graphene nanoribbon surface: A DFT approach	45
Exploring the impact of central core modifications among several push-pull configurations to enhance nonlinear optical response	41
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	40
Thermodynamic properties and hysteresis loops in a hexagonal core-shell nanoparticle	39
Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study	38
DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications	36
In silico approach for Post-SELEX DNA aptamers: A mini-review	36
Ngn (Ng= Ne, Ar, Kr, Xe, and Rn; n=1, 2) encapsulated porphyrin-like porous C24N24 fullerene: A quantum chemical study	35
CNT biodevices for early liver cancer diagnosis based on biomarkers detection- a promising platform	35
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease	33
Alkaline earth metals serving as source of excess electron for alkaline earth metals to impart large second and third order nonlinear optical response; a DFT study	33
Molecular insight into the smart functionalized TMC-Fullerene nanocarrier in the pH-responsive adsorption and release of anti-cancer drugs	32
Structure-based mimicking of hydroxylated biphenyl congeners (OHPCBs) for human transthyretin, an important enzyme of thyroid hormone system	31
Investigate the importance of mechanical properties of SWCNT on doxorubicin anti-cancer drug adsorption for medical application: A molecular dynamic study	31
Nano-porous C4N as a toxic pesticide's scavenger: A quantum chemical approach	31

Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties	31
Janus alkaline earthides with excellent NLO response from sodium and potassium as source of excess electrons; a first principles study	30
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	30
Investigation on electrochemical performance of striped, β12 and χ3 Borophene as anode materials for lithium-ion batteries	29