Journal of molecular graphics & modelling

01 19 October 2026

DOI 10.1016/j.jmgm.2026.109626

Binding roles of major components and new inhibitor from Andrographis paniculata targeting SARS-CoV-2 main protease using molecular dynamics simulations, density functional theory, and in vitro study

Open DOI

Aunlika Chimprasit, Nopawit Khamto, Sathid Aimjongjun et al.

02 19 October 2026

DOI 10.1016/j.jmgm.2026.109625

A Proteome-Scale Reverse Screening Approach Reveals Multi-Target Interactions of Anthraquinone Derivatives in Cancer-Related Pathways

Open DOI

Faezeh Ramezani Pastaky, Hassan Hassani Kumleh, Seyed Shahriar Arab et al.

03 19 October 2026

DOI 10.1016/j.jmgm.2026.109621

First-principles predictions of Co/V-doped MoS2 for alkali metal ion storage: Electronic structure modulation and electrochemical performance

Open DOI

Yuda Lin, Ziqing Lin, Huidan Lin et al.

04 17 October 2026

DOI 10.1016/j.jmgm.2026.109616

Comparative DFT and molecular dynamics investigation of PFAS adsorption on heteroatom-engineered metal–organic framework linker models

Open DOI

Rahul Verma, Satvik Rastogi, Vanshika Mishra et al.

05 17 October 2026

DOI 10.1016/j.jmgm.2026.109624

Evaluating FoldX 5.1 for MAVISp Stability Data Collection

Open DOI

Angeliki Vliora, Matteo Tiberti, Elena Papaleo

06 17 October 2026

DOI 10.1016/j.jmgm.2026.109619

Unveiling the Structural, Elastomechanical, and Optoelectronic Properties of HfHgX2 (X = S, Se, Te) Ternary Chalcogenides: A First-Principles Study

Open DOI

Sadaf Bashir, Naif Almakayeel, Nadia Ayari et al.

07 17 October 2026

DOI 10.1016/j.jmgm.2026.109623

PRAXIS-MD: a long-term brain-enhanced agent framework for end-to-end molecular dynamics research

Open DOI

Zhenyu Ma, Chunyi Yang, Jingyi Zhu et al.

08 15 October 2026

DOI 10.1016/j.jmgm.2026.109617

Analytical First Principles Investigation of rare earth spinel chalcogenides BaGd2X4 (X = S, Se) to explore the varying DFT potentials impacts on mechanical, optoelectronic, thermoelectric and thermodynamic response of the materials

Open DOI

Saba Mubashar, Muhammad Ammar Yasir, Aymen Bourezgui et al.

09 15 October 2026

DOI 10.1016/j.jmgm.2026.109618

Reactive molecular dynamics simulations reveal hydrogen fate steering and the catalytic promotion mechanism of MgH2 nanoparticles in methanol combustion

Open DOI

Tengfei Wang, Mingzhu Liu, Dengxue Ma et al.

10 15 October 2026

DOI 10.1016/j.jmgm.2026.109594

Pharmacophore modelling-based screening of natural allosteric EGFR inhibitors using molecular docking, DFT, and molecular dynamics simulations

Open DOI

Fatima Munir, Muhammad Bilal Amir, Kashif Hussain et al.