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JOURNAL OF MOLECULAR GRAPHICS & MODELLING

IF3
Papers114
Citations
Journal Papers 114
Publication Date
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Protein Interactions with Small Molecules, Peptides and Proteins share Residue Cluster Classes
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-10
delete0
PREAI
deleteJuan Martín Hernández Castillo; Erik Hazel Vilchis Macias; Gabriel Del Rio
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Interaction geometry in hexafluoroisopropyl alcohol–anion complexes: Differential solvent-dependent responses of primary and secondary interactions
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-10
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PREAI
deleteTakashi Doi
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A comprehensive insight of physical attributes of novel perovskite X2CdOsO6 (X = Cs, Na, K, Rb) oxides for photovoltaic applications
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-10
delete0
PREAI
deleteFaiza Firdous; Quratul Ain; Amani Salah; Abdullah Almohammedi; Ali El-Rayyes; Junaid Munir
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Unveiling the adsorption mechanism of diphenyl (2,4,6-trimethylbenzoyl) phosphine oxide (TPO) on pristine graphene via density functional theory
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-08
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PREAI
deleteAhmed El Hammoumi; Yousra Boubnane; Youssef Bou-ouzoukni; Safia Izzaouihda; Hassna Abou El Makarim; Saloua Sebbahi
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Atomistic Simulation of Blood–Brain Barrier Permeability of Propolis-Derived Natural Compounds
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-08
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PREAI
deleteVipul Kumar; Sunil C. Kaul; Renu Wadhwa; Durai Sundar
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Tesseract Meets Aerogens: Dispersion-Driven Noble-Gas Binding in Theoretical Hypercubane Complexes
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-06
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PREAI
deleteRicardo Pino-Rios
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Gaussian accelerated molecular dynamics simulations reveal inhibitor-dependent loop dynamics in aminopeptidase N
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-06
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PREAI
deleteShuang Yu; Jinhong Wang; Yi Zhao; Xinlan Zhuo; Xiang Li; Guizhao Liang
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Interpretable Machine Learning Reveals Geometry-Dominated Design Rules for Atmospheric CO2 Capture in Metal-Organic Frameworks
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-03
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PREAI
deleteDhrubajyoti Nath; Poran Borboruah; Asheesh Kumar; Hridoy Jyoti Mahanta; Dipyaman Mohanta
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Quantum-compatible AutoDock grid scoring for multi-receptor, multi-ligand, and multi-pose protein-ligand evaluation
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-02
delete0
PREAI
deletePei-Kun Yang
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Computationally Guided Discovery of Novel Inhibitors Targeting Acinetobacter-Derived Cephalosporinase (AmpC) Through Structure-Based Methodologies
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-09-30
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PREAI
deleteMohanraj Gopikrishnan; George Priya Doss C
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In-Silico Insights into Fullerene-Based Nanostructures as Potential Platforms for Eticyclidine Adsorption and Detection
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-09-30
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PREAI
deleteSamar O. Aljazzar; Jehan Y. Al-Humaidi; Yousef E. Mukhrish; Bharath Kumar Chagaleti; Rachid Azzallou; Ali Oubella; Reda A. Haggam
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Computational Insights into Li+ Coordination and Redox Stability of Sulfolane vs. Ethylene Carbonate Electrolytes: A DFT Study with Literature Benchmarking
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-09-30
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PREAI
deleteBharat Kataria; Dharmesh Katariya; J.H. Markna
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Functional group-dependent stabilization and dissociation mechanisms of EGFR allosteric inhibitors
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-09-29
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PREAI
deleteAmina Tariq; Muhammad Shoaib; Lingbo Qu; Xiaofei Nan; Jinshuai Song
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Staged computational prioritization of lanmodulin binding-site designs for dysprosium-focused rare-earth separation
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-09-25
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PREAI
deleteM.D. Rahatul Ashakin; Avik Mahata; Raiyan Khan; Gregory Andriotakis; Brian Provencher; Christopher Stuetzle; Don Roosan
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Unraveling the allosteric inhibition mechanism of TLR2 by CU-CPT22: A combined DFT and enhanced sampling MD study
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-09-24
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PREAI
deletePeng Jiao; Chengliang Ni; Haonian Jin; Xiaokun Zhang; Hong Yan
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Ligand-based pharmacophore modeling and molecular dynamics driven discovery of novel MEK1 inhibitors targeting KRAS signalling pathway
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-09-21
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PREAI
deleteKrishna Kalaskar; Rajasekhar Reddy Alavala
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DFT, TDDFT, UV–Vis and Electrochemical Investigation of Chalcone Sulfonate Esters: Structure–Property Relationships and Substituent Effects
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-09-21
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deleteOAAI
deleteEhsan Ullah Mughal; Aneela Shaheen Cheema; Nafeesa Naeem; Abeer A. Hassan; Amina Sadiq; Nandisiwe G.S. Mateyise; Charlene Marais; Ernst H.G. Langner; Marrigje Marianne Conradie; Jeanet Conradie
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Interpretable machine learning models for predicting acetylcholinesterase inhibition by ionic liquids
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-09-19
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PREAI
deleteDavi S. Alexandrino; Francisco A.A. Rodrigues; Sheila M.G. Santos; Jeová F.S. Rocha Neto; Ligia C.C. de Oliveira
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Enzymatic N-deacylation is the predicted membrane-disruption switch for sphingomyelin: a falsifiable in-silico framework for sphingolipid vulnerability in ALS
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-09-19
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deleteOAAI
deleteSamarth Basanth
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Hydrogen-bond network reorganization and reference-state-dependent barriers in the microhydrated CH2OO + H2S reaction: A molecular modeling study
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-09-18
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PREAI
deleteFrans Augusthinus Asmuruf; Supeno Supeno; Ilham Salim
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