Yujun Tao

Rutgers, The State University of New Jersey — United States

Biochemistry, Genetics and Molecular Biology · Life Sciences

10h-index831citations14works10.42yr avg
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Research Topics

Protein Structure and Dynamics(8), Machine Learning in Materials Science(5), Spectroscopy and Quantum Chemical Studies(4), Computational Drug Discovery Methods(3), Algal biology and biofuel production(2)

Publications14 total

Generation and characterization of two acid-resistant macrocin O-methyltransferase variants with a higher enzyme activity at 30 °C from Streptomyces fradiae
Computational and Structural Biotechnology Journal·2024Open Access
Software Infrastructure for Next-Generation QM/MM−ΔMLP Force Fields
The Journal of Physical Chemistry B·2024· 22 citedOpen Access
Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials
The Journal of Chemical Physics·2024· 14 cited
Electronic and Nuclear Quantum Effects on Proton Transfer Reactions of Guanine–Thymine (G-T) Mispairs Using Combined Quantum Mechanical/Molecular Mechanical and Machine Learning Potentials
Molecules·2024· 5 citedOpen Access
Surface-Accelerated String Method for Locating Minimum Free Energy Paths
Journal of Chemical Theory and Computation·2024· 11 citedOpen Access
We Are All Stars─Collaboration Builds Constellations and Galaxies
ACS Environmental Au·2023Open Access
Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states
The Journal of Chemical Physics·2023· 24 citedOpen Access
QDπ: A Quantum Deep Potential Interaction Model for Drug Discovery
Journal of Chemical Theory and Computation·2023· 42 citedOpen Access
Growth-Promoting Effects of Zhenqi Granules on Finishing Pigs
Animals·2022· 1 citedOpen Access
Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery
Journal of Chemical Information and Modeling·2020· 363 citedOpen Access
Improved Alchemical Free Energy Calculations with Optimized Smoothstep Softcore Potentials
Journal of Chemical Theory and Computation·2020· 67 citedOpen Access
Validation of Free Energy Methods in AMBER
Journal of Chemical Information and Modeling·2020· 27 citedOpen Access
Effective flocculation of target microalgae with self-flocculating microalgae induced by pH decrease
Bioresource Technology·2014· 56 cited
Freshwater microalgae harvested via flocculation induced by pH decrease
Biotechnology for Biofuels·2013· 199 citedOpen Access

Frequent Co-authors

Darrin M. York(9), Timothy J. Giese(7), Jinzhe Zeng(4), Tai‐Sung Lee(3), Hsu‐Chun Tsai(3), Şölen Ekesan(3), Bryce K. Allen(2), Charles Lin(2), Brian K. Radak(2), Woody Sherman(2), Jiexia Liu(2), Yuanming Zhang(2), Aifen Li(2), Chengwu Zhang(2), Kenneth M. Merz(2), Erika McCarthy(2), Qi Huang(2), Zhenyu Guo(1), Pengfei Li(1), T. Dwight McGee(1)