Projects per year
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Dive into the research topics where Darrin York is active. These topic labels come from the works of this person. Together they form a unique fingerprint.
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Collaborations and top research areas from the last five years
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Collaborative Research: Frameworks: Interoperable High-Performance Classical, Machine Learning and Quantum Free Energy Methods in AMBER
York, D. (PI)
7/15/22 → 6/30/27
Project: Research project
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Computational Enzymology to Study Diverse Catalytic Strategies of RNA
York, D. (PI)
National Institute of General Medical Sciences
6/1/01 → 1/31/25
Project: Research project
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Next-generation alchemical free energy methods and quantum/machine-learning models for drug discovery
York, D. (PI)
National Institute of General Medical Sciences
8/1/15 → 8/31/24
Project: Research project
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PRAC - Ensembles of molecular dynamics engines for assessing force fields, conformational change, and free energies of proteins and nucleic acids
Cheatham, T. E. (PI), Roitberg, A. E. (CoPI), York, D. (CoPI), Case, D. (CoPI) & Simmerling, C. (CoPI)
9/1/14 → 8/31/16
Project: Research project
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CDI-Type II: Mapping Complex Biomolecular Reactions with Large Scale Replica Exchange Simulations on National Production Cyberinfrastructure
York, D. (PI), Jha, S. (CoPI) & Levy, R. M. (CoPI)
10/1/11 → 9/30/16
Project: Research project
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Alchemical Enhanced Sampling with Optimized Phase Space Overlap
Zhang, S., Giese, T. J., Lee, T. S. & York, D. M., May 14 2024, In: Journal of Chemical Theory and Computation. 20, 9, p. 3935-3953 19 p.Research output: Contribution to journal › Article › peer-review
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Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials
Tao, Y., Giese, T. J., Ekesan, Ş., Zeng, J., Aradi, B., Hourahine, B., Aktulga, H. M., Götz, A. W., Merz, K. M. & York, D., Jun 14 2024, In: Journal of Chemical Physics. 160, 22, 224104.Research output: Contribution to journal › Article › peer-review
1 Scopus citations -
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
Tao, Y., Giese, T. J. & York, D. M., Jun 2024, In: Molecules. 29, 11, 2703.Research output: Contribution to journal › Article › peer-review
Open Access -
Software Infrastructure for Next-Generation QM/MM−ΔMLP Force Fields
Giese, T. J., Zeng, J., Lerew, L., McCarthy, E., Tao, Y., Ekesan, Ş. & York, D., Jul 4 2024, In: Journal of Physical Chemistry B. 128, 26, p. 6257-6271 15 p.Research output: Contribution to journal › Article › peer-review
1 Scopus citations -
Surface-Accelerated String Method for Locating Minimum Free Energy Paths
Giese, T. J., Ekesan, Ş., McCarthy, E., Tao, Y. & York, D. M., Mar 12 2024, In: Journal of Chemical Theory and Computation. 20, 5, p. 2058-2073 16 p.Research output: Contribution to journal › Article › peer-review
3 Scopus citations