Optimal scaling factors for CM1 and CM3 atomic charges in RM1-based aqueous simulations. - Jonah Z. Vilseck; Somisetti V. Sambasivarao; Orlando Acevedo (J. Comput. Chem., 2011)

Application of a BOSS - Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions. - Jonah Z. Vilseck; Jakub Kostal; Julian Tirado-Rives; William L. Jorgensen (J. Comput. Chem., 2015)

CDOCKER and λ-dynamics for prospective prediction in D3R Grand Challenge 2. - Xinqiang Ding; Ryan L. Hayes; Jonah Z. Vilseck; Murchtricia K. Charles; Charles L. Brooks III (J. Comput. Aided Mol. Des., 2018)

Optimizing Multisite λ-Dynamics Throughput with Charge Renormalization. - Jonah Z. Vilseck; Luis F. Cervantes; Ryan L. Hayes; Charles L. Brooks III (J. Chem. Inf. Model., 2022)

A λ-Dynamics Investigation of Insulin Wakayama and Other A3 Variant Binding Affinities to the Insulin Receptor. - Monica P. Barron; Jonah Z. Vilseck (J. Chem. Inf. Model., 2024)