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Journal of Molecular Graphics & Modelling|January 29, 2026
Investigating the effect of membrane pore size on the permeability of carbon nanotubes in reverse electrodialysis using molecular dynamics simulationZishuo Zheng, N EmamiJournal of Molecular Graphics & Modelling|February 17, 2026
Theoretical study on the effects of ligand on the ligand-protected gold nanoclustersPeng Shao, Rong Rong Xia, Hong-Bo Sun, et al.Journal of Molecular Graphics & Modelling|February 15, 2026
Computational profiling of vernomenin from Vernonia amygdalina via network pharmacology and molecular modeling: a preliminary assessment for fever targetingXiong Li, Renli Xu, Nianyin Lv, et al.Journal of Molecular Graphics & Modelling|February 8, 2026
A theoretical study on the mechanism of photoinduced ring-opening reaction of spiropyran derivativesSha Ding, Yong XiaJournal of Molecular Graphics & Modelling|December 12, 2025
Fe- and Li-decorated hydrogen boride as a gas sensor for CO, NO, and CO2 detection: A DFT studyA El Aiboudi, A Sibari, Y Kaddar, et al.Journal of Molecular Graphics & Modelling|December 1, 2025
CG-COA: a coarse-grained cubic orientation approach for systematic protein-protein docking validationZekeriya Duzgun, Zuhal ErogluJournal of Molecular Graphics & Modelling|November 22, 2025
Atomic density distributions in proteins: structural and functional implicationsSotirios Touliopoulos, Nicholas M GlykosJournal of Molecular Graphics & Modelling|November 20, 2025
Quantum chemical investigation of Z-shaped Diradicaloid heptazethrene derivatives towards linear and nonlinear optical polarizabilityRao Aqil Shehzad, Javed Iqbal, Shaukat Ali, et al.Journal of Molecular Graphics & Modelling|November 20, 2025
Tailoring adsorption properties of Kekulene nanoring via functionalization for pharmaceutical pollutant removalHazem Abdelsalam, Mohamed Abdel Rafea, Mahmoud A S Sakr, et al.Journal of Molecular Graphics & Modelling|November 19, 2025
Tunable field-dependent electronic and thermal conductivity of tetragonal germanene nanoribbons under temperature, chemical potential and external fieldsSomayeh BehzadPageof 400