Applications of the Adiabatic Connection Method to Conformational Equilibria and Reactions Involving Formic Acid. - Jan W. Andzelm; T. Nguyen Dzung; Rolf Eggenberger; Dennis R. Salahub; Arnold T. Hagler (Comput. Chem., 1995)

A density functional study of the glycine molecule: Comparison with post-Hartree-Fock calculations and experiment. - T. Nguyen Dzung; Andrew C. Scheiner; Jan W. Andzelm; Suzanne W. Sirois; Dennis R. Salahub; Arnold T. Hagler (J. Comput. Chem., 1997)

A density functional study of the hydrogen-bond network within the HIV-1 protease catalytic site cleft. - Suzanne W. Sirois; Emil I. Proynov; Jean-François Truchon; Christos M. Tsoukas; Dennis R. Salahub (J. Comput. Chem., 2003)

Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study. - Nohad Gresh; Sherif A. Kafafi; Jean-François Truchon; Dennis R. Salahub (J. Comput. Chem., 2004)

Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations. - Petr Jurecka; Jirí Cerný; Pavel Hobza; Dennis R. Salahub (J. Comput. Chem., 2007)

The QM-MM interface for CHARMM-deMon. - Bogdan Lev; Rui Zhang; Aurélien de la Lande; Dennis R. Salahub; Sergei Yu Noskov (J. Comput. Chem., 2010)

Spin-driven activation of dioxygen in various metalloenzymes and their inspired models. - Aurélien de la Lande; Dennis R. Salahub; Jacques Maddaluno; Anthony Scemama; Julien Pilmé; Olivier Parisel; Helene Gerard; Michel Caffarel; Jean-Philip Piquemal (J. Comput. Chem., 2011)

DTI-CDF: a cascade deep forest model towards the prediction of drug-target interactions based on hybrid features. - Yanyi Chu; Aman Chandra Kaushik; Xiangeng Wang; Wei Wang 309; Yufang Zhang; Xiaoqi Shan; Dennis Russell Salahub; Yi Xiong 002; Dong-Qing Wei (Briefings Bioinform., 2021)

DTI-MLCD: predicting drug-target interactions using multi-label learning with community detection method. - Yanyi Chu; Xiaoqi Shan; Tianhang Chen; Mingming Jiang; Yanjing Wang 003; Qiankun Wang; Dennis Russell Salahub; Yi Xiong 002; Dong-Qing Wei (Briefings Bioinform., 2021)

MDA-GCNFTG: identifying miRNA-disease associations based on graph convolutional networks via graph sampling through the feature and topology graph. - Yanyi Chu; Xuhong Wang; Qiuying Dai; Yanjing Wang 003; Qiankun Wang; Shaoliang Peng; Xiaoyong Wei; Jingfei Qiu; Dennis Russell Salahub; Yi Xiong 002; Dong-Qing Wei (Briefings Bioinform., 2021)

Hexatetra-Carbon: A Novel Two-Dimensional Semiconductor Allotrope of Carbon. - Mosayeb Naseri; Jaafar Jalilian; Dennis R. Salahub; Maicon Pierre Lourenço; Ghasem Rezaei (Comput., 2022)

A transformer-based model to predict peptide-HLA class I binding and optimize mutated peptides for vaccine design. - Yanyi Chu; Yan Zhang; Qiankun Wang; Lingfeng Zhang; Xuhong Wang; Yanjing Wang 003; Dennis Russell Salahub; Qin Xu; Jianmin Wang 016; Xue Jiang; Yi Xiong 002; Dong-Qing Wei (Nat. Mach. Intell., 2022)

Radical pairs may explain reactive oxygen species-mediated effects of hypomagnetic field on neurogenesis. - Rishabh Rishabh; Hadi Zadeh-Haghighi; Dennis R. Salahub; Christoph Simon (PLoS Comput. Biol., 2022)

GAMaterial - A genetic-algorithm software for material design and discovery. - Maicon Pierre Lourenço; Jirí Hostas; Lizandra Barrios Herrera; Patrizia Calaminici; Andreas M. Köster; Alain Tchagang; Dennis R. Salahub (J. Comput. Chem., 2023)

Active-learning for global optimization of Ni-Ceria nanoparticles: The case of Ce4-xNixO8-x (x = 1, 2, 3). - Lizandra Barrios Herrera; Maicon Pierre Lourenço; Jirí Hostas; Patrizia Calaminici; Andreas M. Köster; Alain Tchagang; Dennis R. Salahub (J. Comput. Chem., 2024)

Reinforcement learning for in silico determination of adsorbate - substrate structures. - Maicon Pierre Lourenço; Jirí Hostas; Colin Bellinger; Alain Tchagang; Dennis R. Salahub (J. Comput. Chem., 2024)