Haoyu S. Yu

Publication Activity (10 Years)

Years Active: 2017-2021
Publications (10 Years): 6

Top Topics

Quantum Computing

Experimental Data

Weighted Averaging

Top Venues

J. Chem. Inf. Model.

Comput. Phys. Commun.

J. Comput. Aided Mol. Des.

Publications

Daniel S. Levine, Mark A. Watson, Leif D. Jacobson, Claire E. Dickerson, Haoyu S. Yu, Art D. Bochevarov
Pattern-free generation and quantum mechanical scoring of ring-chain tautomers. J. Comput. Aided Mol. Des. 35 (4) (2021)
Janet L. Paulsen, Haoyu S. Yu, Dan Sindhikara, Lingle Wang, Todd Appleby, Armando G. Villaseñor, Uli Schmitz, Devleena Shivakumar
Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. J. Chem. Inf. Model. 60 (7) (2020)
Mark A. Watson, Haoyu S. Yu, Art D. Bochevarov
Generation of Tautomers Using Micro-pKa's. J. Chem. Inf. Model. 59 (6) (2019)
Haoyu S. Yu, Cen Gao, Dmitry Lupyan, Yujie Wu, Takayuki Kimura, Chuanjie Wu, Leif D. Jacobson, Edward Harder, Robert Abel, Lingle Wang
Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics. J. Chem. Inf. Model. 59 (9) (2019)
Haoyu S. Yu, Mark A. Watson, Art D. Bochevarov
Weighted Averaging Scheme and Local Atomic Descriptor for pKa Prediction Based on Density Functional Theory. J. Chem. Inf. Model. 58 (2) (2018)
Haoyu S. Yu, Lucas J. Fiedler, I. M. Alecu, Donald G. Truhlar
Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries. Comput. Phys. Commun. 210 (2017)