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Journal of Computational Chemistry|December 13, 2021
CellSys: An open-source tool for building initial structures for bio-membranes and drug-delivery systemsAli Abbasi, Sepideh Amjad-Iranagh, Bahram DabirJournal of Computational Chemistry|January 18, 2022
Data set and fitting dependencies when estimating protein mutant stability: Toward simple, balanced, and interpretable modelsKristoffer T Baek, Kasper P KeppJournal of Computational Chemistry|January 8, 2022
Uncovering Clar's aromatic -sextet rule in the Hubbard model using Maximum Probability Domain PartitionsDaria Tolstykh, Laurent Lemmens, Stijn De Baerdemacker, et al.Journal of Computational Chemistry|February 21, 2014
Fully atomistic molecular-mechanical model of liquid alkane oils: Computational validationTsvetan K Zahariev, Radomir I Slavchov, Alia V Tadjer, et al.Journal of Computational Chemistry|October 13, 2009
Blind docking method combining search of low-resolution binding sites with ligand pose refinement by molecular dynamics-based global optimizationYury N VorobjevJournal of Computational Chemistry|October 13, 2009
Investigation on the individual contributions of N-H...O=C and C-H...O=C interactions to the binding energies of beta-sheet modelsChang-Sheng Wang, Chang-Liang SunJournal of Computational Chemistry|March 22, 2021
Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionalsÉric Brémond, Alistar Ottochian, Ángel José Pérez-Jiménez, et al.Journal of Computational Chemistry|March 23, 2021
Generalized-ensemble method study: A helix-mimetic compound inhibits protein-protein interaction by long-range and short-range intermolecular interactionsJunichi Higo, Hajime Takashima, Yoshifumi Fukunishi, et al.Journal of Computational Chemistry|March 24, 2021
Non long-range corrected density functionals incorrectly describe the intensity of the CH stretching band in polycyclic aromatic hydrocarbonsHugo Geindre, Abdul-Rahman Allouche, Daniel PeláezJournal of Computational Chemistry|March 25, 2021
Comparison of many-particle representations for selected-CI I: A tree based approachVijay Gopal Chilkuri, Frank NeesePageof 598