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Journal of Molecular Graphics & Modelling|May 14, 2023
MD-GNN: A mechanism-data-driven graph neural network for molecular properties prediction and new material discoverySaian Chen, Aziguli Wulamu, Qiping Zou, et al.Journal of Molecular Graphics & Modelling|May 15, 2023
The impact of aromatic π-spacers and internal acceptors in triphenylamine dyes for DSSCs: A DFT approachVipin Kumar, Prabhakar ChettiJournal of Molecular Graphics & Modelling|April 28, 2023
Design new organic material based on triphenylamine (TPA) with D-π-A-π-D structure used as an electron donor for organic solar cells: A DFT approachAhmed Azaid, Tayeb Abram, Marwa Alaqarbeh, et al.Journal of Molecular Graphics & Modelling|April 28, 2023
Molecular dynamics simulation of the interaction of a raspberry polygalacturonase (RiPG) with a PG inhibiting protein (RiPGIP) isolated from ripening raspberry (Rubus idaeus cv. Heritage) fruit as a model to understand proteins interaction during fruit softeningLuis Morales-Quintana, Liliam Monsalve, Maricarmen Bernales, et al.Journal of Molecular Graphics & Modelling|April 30, 2023
Structure-based pharmacophore modeling 2. Developing a novel framework for structure-based pharmacophore model generation and selectionGregory L Szwabowski, Bernie J Daigle, Daniel L Baker, et al.Journal of Molecular Graphics & Modelling|April 30, 2023
Wolbachia Ferrochelatase as a potential drug target against filarial infectionsCephas Biney, Grazia Edumaba Graham, Ebenezer Asiedu, et al.Journal of Molecular Graphics & Modelling|May 1, 2023
EDC-DTI: An end-to-end deep collaborative learning model based on multiple information for drug-target interactions predictionYongna Yuan, Yuhao Zhang, Xiangbo Meng, et al.Journal of Molecular Graphics & Modelling|August 24, 2020
Structural analysis of experimental drugs binding to the SARS-CoV-2 target TMPRSS2David J HugginsJournal of Molecular Graphics & Modelling|April 24, 2023
Study on molecular mechanisms of destabilizing Aβ(1-42) protofibrils by licochalcone A and licochalcone B using molecular dynamics simulationsMei Fang, Kehe Su, Xin Wang, et al.Journal of Molecular Graphics & Modelling|August 18, 2020
A novel alignment-free DNA sequence similarity analysis approach based on top-k n-gram match-upEmre Delibaş, Ahmet Arslan, Abdulkadir Şeker, et al.Pageof 407