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Journal of Computational Chemistry|April 28, 2016
Protein environmental effects on iron-sulfur clusters: A set of rules for constructing computational models for inner and outer coordination spheresTravis V Harris, Robert K SzilagyiJournal of Computational Chemistry|April 15, 2016
SPOT-Ligand: Fast and effective structure-based virtual screening by binding homology search according to ligand and receptor similarityYuedong Yang, Jian Zhan, Yaoqi ZhouJournal of Computational Chemistry|May 1, 2016
Necessity of high-resolution for coarse-grained modeling of flexible proteinsZhiguang Jia, Jianhan ChenJournal of Computational Chemistry|May 4, 2016
Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2Tatiana Vasilevskaya, Maria G Khrenova, Alexander V Nemukhin, et al.Journal of Computational Chemistry|October 22, 2017
Polygonal current models for polycyclic aromatic hydrocarbons and graphene sheets of various shapesStefano Pelloni, Paolo LazzerettiJournal of Computational Chemistry|July 21, 2022
The numerical evaluation of Slater integrals on graphics processing unitsDuy-Khoi Dang, Leighton W Wilson, Paul M ZimmermanJournal of Computational Chemistry|July 21, 2022
Uncovering the hidden reactivity of benzyne/aryne precursors utilized under milder condition: Bonding and stability studies by EDA-NOCV analysesSai Manoj N V T Gorantla, Kartik Chandra MondalJournal of Computational Chemistry|October 1, 2019
TITAN: A Code for Modeling and Generating Electric Fields-Features and Applications to Enzymatic ReactivityThijs Stuyver, Jing Huang, Dibyendu Mallick, et al.Journal of Computational Chemistry|January 18, 2017
Description of non-covalent interactions in SCC-DFTB methodsVijay Madhav Miriyala, Jan ŘezáčJournal of Computational Chemistry|July 20, 2019
Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Stress tensorMartin Becker, Marek SierkaPageof 593