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)

Computational Insight into Small Molecule Inhibition of Cyclophilins. - Somisetti V. Sambasivarao; Orlando Acevedo (J. Chem. Inf. Model., 2011)

Examining Product Specificity in Protein Arginine Methyltransferase 7 (PRMT7) Using Quantum and Molecular Mechanical Simulations. - Abhishek Thakur; Joan M. Hevel; Orlando Acevedo (J. Chem. Inf. Model., 2019)

Hydration of divalent lanthanides, Sm2+ and Eu2+: A molecular dynamics study with polarizable AMOEBA force field. - Hesam Arabzadeh; Chengwen Liu; Orlando Acevedo; Pengyu Y. Ren; Wei Yang; Thomas Albrecht-Schönzart (J. Comput. Chem., 2022)