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Journal of Molecular Graphics & Modelling|June 8, 2025
The simpler the better? Enthalpies of formation and entropies of short-chain chlorinated paraffins by ab initio, DFT, group additivity and semiempirical approximationsArtem V Chaikin, Timofey P Rozov, Alexander S Ryzhako, et al.Journal of Molecular Graphics & Modelling|June 6, 2025
Structure-function activity study of the unusual protein MAPK1-109aa encoded by the non-coding circular RNA hsa_circ_0004872Jit Mondal, Sima Biswas, Sreekanya Roy, et al.Journal of Molecular Graphics & Modelling|June 4, 2025
Combinatorial chemistry-driven In silico design and computational evaluation of covalent peptidomimetic SARS-CoV-2 main protease inhibitors via structure-based virtual screening and multivariate analysisAlessia Bono, Gabriele La Monica, Federica Alamia, et al.Journal of Molecular Graphics & Modelling|May 28, 2025
Adsorption of procarbazine anticancer drug over C24 and B12N12 nanocages: A comparative DFT studyChristian A Celaya, Carmen Martínez Del Sobral Sinitsyna, Luis Felipe Hernández-Ayala, et al.Journal of Molecular Graphics & Modelling|February 21, 2024
Structural and functional analysis of Cyanovirin-N homologs: Carbohydrate binding affinities and antiviral potential of cyanobacterial peptidesGabriel Xavier, Alenna Crystiene Lima Farias de Sousa, Larissa Queiroz Dos Santos, et al.Journal of Molecular Graphics & Modelling|March 5, 2024
Tuning the optoelectronic properties of selenophene-diketopyrrolopyrrole-based non-fullerene acceptor to obtain efficient organic solar cells through end-capped modificationRimsha Ijaz, Muhammad Waqas, Ahmed Mahal, et al.Journal of Molecular Graphics & Modelling|March 5, 2024
Target-specific novel molecules with their recipe: Incorporating synthesizability in the design processSowmya Ramaswamy Krishnan, Navneet Bung, Rajgopal Srinivasan, et al.Journal of Molecular Graphics & Modelling|February 24, 2024
Binding interactions and in silico ADME prediction of isoconessimine derivatives as potent acetylcholinesterase inhibitorsPanthip Tue-Ngeun, Waleepan Rakitikul, Natechanok Thinkumrob, et al.Journal of Molecular Graphics & Modelling|February 10, 2024
Quantum chemical framework for tailoring N/B doped phenalene derivatives to achieve high performance nonlinear optical materialsShafiq urRehman, Saliha Fatima, Shabbir Muhammad, et al.Journal of Molecular Graphics & Modelling|February 29, 2024
Uncovering PPAR-γ agonists: An integrated computational approach driven by machine learningSajjad Haider, Muhammad Shafiq, Ali Raza Siddiqui, et al.Pageof 407