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Journal of Molecular Graphics & Modelling|March 13, 2026
Molecular dynamics-driven and biophysically validated excipient selection for BDNF cubosome formulationRadhakrishnan Nithya, Muthiah RamanathanJournal of Molecular Graphics & Modelling|February 20, 2026
Molecular engineering of phenoxazine-based sensitizers: DFT/TDDFT study of the effects of auxiliary acceptors on improving the efficiency of DSSCsOmar Britel, Asmae Fitri, Yassir Sekkat, et al.Journal of Molecular Graphics & Modelling|February 22, 2026
Fragment-based drug design coupled with AI/ML prediction enables identification of novel PARP-1 inhibitors against triple-negative breast cancerAayushi Bhatnagar, Virendra Nath, Vipin KumarJournal of Molecular Graphics & Modelling|February 19, 2026
Atomistic simulations identify the Tetrandrine as potent anti-malarial drug candidate against Plasmodium falciparum targeting Heme Detoxification Protein (HDP)Khair Bux, Urooj Abbasi, Khwaja Ali Hasan, et al.Journal of Molecular Graphics & Modelling|March 28, 2026
Role of surface terminations in enhancing CrTe2 MXene performance for LIBsQamar Abuhassan, Ahmed Aldulaimi, Omayma Salim Waleed, et al.Journal of Molecular Graphics & Modelling|February 21, 2026
Mechanistic insights into carbon dot-aceclofenac interactions: An experimental and theoretical approachKarthik Krishnasamy, Thangavel SubramaniJournal of Molecular Graphics & Modelling|April 1, 2026
Conformational dynamics study of TfR1 upon transferrin binding via NMA and MD simulationsMadjid Zemmouche, Gabriel Falque, Frederic Cadet, et al.Journal of Molecular Graphics & Modelling|March 30, 2026
A theoretical study of supramolecular chemotherapy with CB[7] and CP[6]: Electrostatic-driven displacement of platinum-based drugElías Poblete-Gallardo, Álvaro Hernández-Carvette, Valentina Solar-Gutiérrez, et al.Journal of Molecular Graphics & Modelling|March 29, 2026
PCTPS: Accurate prediction of phase-separated proteins using protein language model embeddings and a CTN-KAN frameworkTaigang Liu, Yuxin Xia, Xuqi Sun, et al.Journal of Molecular Graphics & Modelling|March 29, 2026
The influence of substitution position on the photophysical and charge transfer properties of isomeric carbazole derivativesXue Sun, Yaochuan Wang, Haoran Ni, et al.Pageof 400