Yujun Tao

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Position: Graduate Researcher
Education:
Jinan University - China - B.E. in Chemical Engineering
Email: yujun.tao[at]rutgers.edu
Office: CIPR-308


About Me: I'm interested in free energy calculations to aid in drug discovery and design.



Full Publications:

Software Infrastructure for Next-Generation QM/MM−ΔMLP Force Fields

(2024) 128, 6257-6271
DOI: 10.1021/acs.jpcb.4c01466
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Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials

(2024) 160, 224104
DOI: 10.1063/5.0211276
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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

(2024) 29, 2703
DOI: 10.3390/molecules29112703
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Surface-Accelerated String Method for Locating Minimum Free Energy Paths

(2024) 20, 2058–2073
DOI: 10.1021/acs.jctc.3c01401
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We Are All Stars─Collaboration Builds Constellations and Galaxies

(2023) 5, 249
DOI: 10.1021/acsenvironau.3c00042
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Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: conformers, tautomers and protonation states

(2023) 158, 124110
DOI: 10.1063/5.0139281
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QDπ: A Quantum Deep Potential Interaction Model for Drug Discovery

(2023) 19, 1261-1275
DOI: 10.1021/acs.jctc.2c01172
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Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery

(2020) 60, 5595-5623
DOI: 10.1021/acs.jcim.0c00613
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Improved Alchemical Free Energy Calculations with Optimized Smoothstep Softcore Potentials

(2020) 16, 5512-5525
DOI: 10.1021/acs.jctc.0c00237
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Validation of Free Energy Methods in AMBER

(2020) 60, 5296-5300
DOI: 10.1021/acs.jcim.0c00285
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