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Journal of Computational Chemistry|February 16, 2019
PPI-Detect: A support vector machine model for sequence-based prediction of protein-protein interactionsSandra Romero-Molina, Yasser B Ruiz-Blanco, Mirja Harms, et al.Journal of Computational Chemistry|March 22, 2019
PKA17-A Coarse-Grain Grid-Based Methodology and Web-Based Software for Predicting Protein pK a ShiftsJohn P Cvitkovic, Connor D Pauplis, George A KaminskiJournal of Computational Chemistry|January 24, 2017
Three-body expansion of the fragment molecular orbital method combined with density-functional tight-bindingYoshio Nishimoto, Dmitri G FedorovJournal of Computational Chemistry|October 25, 2016
Evaluation of bonding, electron affinity, and optical properties of M@C28 (M = Zr, Hf, Th, and U): Role of d- and f-orbitals in endohedral fullerenes from relativistic DFT calculationsAlvaro Muñoz-Castro, R Bruce KingJournal of Computational Chemistry|January 18, 2017
In situ data analytics and indexing of protein trajectoriesTravis Johnston, Boyu Zhang, Adam Liwo, et al.Journal of Computational Chemistry|October 15, 2009
Quantum mechanical studies on model alpha-pleated sheetsHao Wu, Alana Canfield, Jhashanath Adhikari, et al.Journal of Computational Chemistry|October 15, 2009
Intramolecular electronic communication in a dimethylaminoazobenzene-fullerene C60 dyad: an experimental and TD-DFT studyK Senthil Kumar, Archita PatnaikJournal of Computational Chemistry|April 25, 2017
A Fukui function-guided genetic algorithm. Assessment on structural prediction of Sin (n = 12-20) clustersOsvaldo Yañez, Alejandro Vásquez-Espinal, Diego Inostroza, et al.Journal of Computational Chemistry|April 15, 2017
Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case studyMarika Savarese, Umberto Raucci, Ryoichi Fukuda, et al.Journal of Computational Chemistry|April 19, 2017
Are induced fit protein conformational changes caused by ligand-binding predictable? A molecular dynamics investigationCen Gao, Jeremy Desaphy, Michal ViethPageof 598