Automated high throughput pKa and distribution coefficient measurements of pharmaceutical compounds for the SAMPL8 blind prediction challenge. - Bahr, Matthew N.; Nandkeolyar, Aakankschit; Kenna, John K.; Nevins, Neysa; Vià, Luigi Da; Isik, Mehtap; Chodera, John D.; Mobley, David L. (J. Comput. Aided Mol. Des., 2021)

D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings. - Gaieb, Zied; Parks, Conor D.; Chiu, Michael; Yang, Huanwang; Shao, Chenghua; Walters, W. Patrick; Lambert, Millard H.; Nevins, Neysa; Bembenek, Scott D.; Ameriks, Michael K.; Mirzadegan, Tara; Burley, Stephen K.; et al. (J. Comput. Aided Mol. Des., 2019)

Molecular mechanics (MM4) calculations on alkenes. - Nevins, Neysa; Chen, Kuo-Hsiang; Allinger, Norman L. (J. Comput. Chem., 1996)

Molecular mechanics (MM4) calculations on conjugated hydrocarbons. - Nevins, Neysa; Lii, Jenn-Huei; Allinger, Norman L. (J. Comput. Chem., 1996)

Molecular mechanics (MM4) vibrational frequency calculations for alkenes and conjugated hydrocarbons. - Nevins, Neysa; Allinger, Norman L. (J. Comput. Chem., 1996)