Darrin M. York
Rutgers, The State University of New Jersey
H-index: 60
North America-United States
Top articles of Darrin M. York
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Dflow, a Python framework for constructing cloud-native AI-for-Science workflows | arXiv preprint arXiv:2404.18392 | Xinzijian Liu Yanbo Han Zhuoyuan Li Jiahao Fan Chengqian Zhang | 2024/4/29 |
Alchemical Enhanced Sampling with Optimized Phase Space Overlap | Journal of Chemical Theory and Computation | Shi Zhang Timothy J Giese Tai-Sung Lee Darrin M York | 2024/4/26 |
DPA-2: Towards a universal large atomic model for molecular and materials simulation | arXiv preprint arXiv:2312.15492 | Duo Zhang Xinzijian Liu Xiangyu Zhang Chengqian Zhang Chun Cai | 2023/12/24 |
Surface-Accelerated String Method for Locating Minimum Free Energy Paths | Journal of Chemical Theory and Computation | Timothy J Giese Şölen Ekesan Erika McCarthy Yujun Tao Darrin M York | 2024/2/17 |
Catalytic mechanism and pH dependence of a methyltransferase ribozyme (MTR1) from computational enzymology | Nucleic acids research | Erika McCarthy Şölen Ekesan Timothy J Giese Timothy J Wilson Jie Deng | 2023/5/22 |
Estimation of frequency factors for the calculation of kinetic isotope effects from classical and path integral free energy simulations | The Journal of Chemical Physics | Timothy J Giese Darrin M York | 2023/5/7 |
Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states | The Journal of chemical physics | Jinzhe Zeng Yujun Tao Timothy J Giese Darrin M York | 2023/3/28 |
Altered Mechanisms for Acid-Catalyzed RNA Cleavage and Isomerization Reactions Models | Journal of chemical theory and computation | Yuqing Xu Michael E Harris Darrin M York Kin-Yiu Wong | 2023/2/8 |
Dissociative transition state in hepatitis delta virus ribozyme catalysis | Journal of the American Chemical Society | Benjamin Weissman Şölen Ekesan Hsuan-Chun Lin Shahbaz Gardezi Nan-Sheng Li | 2023/1/27 |
QDπ: A quantum deep potential interaction model for drug discovery | Journal of Chemical Theory and Computation | Jinzhe Zeng Yujun Tao Timothy J Giese Darrin M York | 2023/1/25 |
ACES: optimized alchemically enhanced sampling | Journal of Chemical Theory and Computation | Tai-Sung Lee Hsu-Chun Tsai Abir Ganguly Darrin M York | 2023/1/11 |
AMBER free energy tools: a new framework for the design of optimized alchemical transformation pathways | Journal of Chemical Theory and Computation | Hsu-Chun Tsai Tai-Sung Lee Abir Ganguly Timothy J Giese Maximilian CCJC Ebert | 2023/1/9 |
Learning DeePMD-kit: A guide to building deep potential models | A practical guide to recent advances in multiscale modeling and simulation of biomolecules | Wenshuo Liang Jinzhe Zeng Darrin M York Linfeng Zhang Han Wang | 2023/1/1 |
AmberTools | Journal of chemical information and modeling | David A Case Hasan Metin Aktulga Kellon Belfon David S Cerutti G Andrés Cisneros | 2023/10/8 |
Modern Alchemical Free Energy Methods for Drug Discovery Explained | Darrin M York | 2023/10/4 | |
DeePMD-kit v2: A software package for deep potential models | The Journal of Chemical Physics | Jinzhe Zeng Duo Zhang Denghui Lu Pinghui Mo Zeyu Li | 2023/4/19 |
Rapid Kinetics of Pistol Ribozyme: Insights into Limits to RNA Catalysis | Biochemistry | Suhyun Yoon Edward Ollie Darrin M York Joseph A Piccirilli Michael E Harris | 2023/6/9 |
Combined QM/MM, machine learning path integral approach to compute free energy profiles and kinetic isotope effects in RNA cleavage reactions | Journal of chemical theory and computation | Timothy J Giese Jinzhe Zeng Şölen Ekesan Darrin M York | 2022/6/16 |
Growth of polycyclic aromatic hydrocarbon and soot inception by in silico simulation | Bo Wang Jinzhe Zeng Liqun Cao Chih-Hao Chin Darrin York | 2022/4/4 | |
Online Orbital Explorer and BingOrbital Game for Inquiry-Based Activities | Xiao Li Marc Muñiz Karlun Chun Jonathan Tai Francesca Guerra | 2022/3/24 |
Co-Authors
