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Chemical Communications (Cambridge, England)|September 17, 2025
Fast rational enzyme design by computational non-equilibrium alchemical transformationsCarlos Castillo-Orellana, Esteban Vöhringer-MartinezJournal of Molecular Modeling|October 4, 2024
Non-covalent interactions and charge transfer in the CO <math></math> activation by low-valent group 14 complexesCarlos Castillo-Orellana, Esteban Vöhringer-Martinez, Nery Villegas-EscobarJournal of Chemical Theory and Computation|February 14, 2025
Nonbonded Force Field Parameters Derived from Atoms-in-Molecules Methods Reproduce Interactions in Proteins from First-PrinciplesCarlos Castillo-Orellana, Farnaz Heidar-Zadeh, Esteban Vöhringer-MartinezRSC Advances|January 26, 2026
Permanent electrostatic moments through the lens of atoms: assessing variational Hirshfeld methodsMaximilian van Zyl, Carlos Castillo-Orellana, Leila Pujal, et al.Journal of Chemical Information and Modeling|August 12, 2022
Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host-Guest Affinity PredictionsDuván González, Luis Macaya, Carlos Castillo-Orellana, et al.Journal of Chemical Theory and Computation|November 8, 2024
Variational Hirshfeld Partitioning: General Framework and the Additive Variational Hirshfeld Partitioning MethodFarnaz Heidar-Zadeh, Carlos Castillo-Orellana, Maximilian van Zyl, et al.Proceedings of the National Academy of Sciences of the United States of America|January 20, 2021
Long-range structural defects by pathogenic mutations in most severe glucose-6-phosphate dehydrogenase deficiencyNaoki Horikoshi, Sunhee Hwang, Cornelius Gati, et al.Pageof 1