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Timothy J. Giese

Rutgers University New Brunswick

31H指数
79论文数
4.5K被引数
收录论文 54
发表时间
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Automated Force Field Developer and Optimizer Platform: Torsion Reparameterization自动化力场开发与优化平台：扭转参数重拟合
errJournal of Chemical Information and Modeling
IF5.3
err2026-03-09
err0
errOAAI
errAlejandro Blanco-Gonzalez; William Betancourt; Ryan Michael Snyder; Shi Zhang; Timothy J. Giese; Zeke A. Piskulich; Andreas W. Götz; Kenneth M. Merz Jr.; Darrin M. York; Hasan Metin Aktulga; Madushanka Manathunga
err分享
err收藏
A Relative Binding Free Energy Framework for Structurally Dissimilar Molecules结构不相似分子的相对结合自由能框架
errJournal of Chemical Information and Modeling
IF5.3
err2026-01-01
err0
PREAI
errTsai, Hsu-Chun; Zhang, Shi; Lee, Tai-Sung; Giese, Timothy J.; Lin, Charles; Xu, James; Yi, Yinhui; York, Darrin M.; Ganguly, Abir; Pan, Albert C.
err分享
err收藏
Recent Developments in Amber Biomolecular Simulations琥珀生物分子模拟的最新进展
errJournal of Chemical Information and Modeling
IF5.3
err2025-07-29
err0
errOAAI
errDavid A. Case; David S. Cerutti; Vinícius Wilian D. Cruzeiro; Thomas A. Darden; Robert E. Duke; Mahdieh Ghazimirsaeed; George M. Giambaşu; Timothy J. Giese; Andreas W. Götz; Julie A. Harris; Koushik Kasavajhala; Tai-Sung Lee; Zhen Li; Charles Lin; Jian Liu; Yinglong Miao; Romelia Salomon-Ferrrer; Jana Shen; Ryan Snyder; Jason Swails; Ross C. Walker; Jinan Wang; Xiongwu Wu; Jinzhe Zeng; Thomas E. Cheatham III; Daniel R. Roe; Adrian Roitberg; Carlos Simmerling; Darrin M. York; Maria C. Nagan; Kenneth M. Merz Jr.
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Transferability of MACE Graph Neural Network for Range Corrected Δ-Machine Learning Potential QM/MM ApplicationsMACE图神经网络在范围校正Δ-机器学习势QM/MM应用中的可迁移性
errJOURNAL OF PHYSICAL CHEMISTRY B
IF2.9
err2025-05-26
err0
PREAI
errGiese, Timothy J.; Zeng, Jinzhe; York, Darrin M.
err分享
err收藏
FE-ToolKit: A Versatile Software Suite for Analysis of High-Dimensional Free Energy Surfaces and Alchemical Free Energy NetworksFE-ToolKit：用于分析高维自由能曲面和化学自由能网络的多功能软件套件
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-05-21
err0
errOAAI
errGiese, Timothy J.; Snyder, Ryan; Piskulich, Zeke; Barletta, German P.; Zhang, Shi; McCarthy, Erika; Ekesan, Solen; York, Darrin M.
err分享
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The Role of General Acid Catalysis in the Mechanism of an Alkyl Transferase Ribozyme一般酸催化在烷基转移酶核酶机理中的作用
errACS CATALYSIS
IF13.1
err2024-10-02
err0
errOAAI
errWilson, Timothy J.; McCarthy, Erika; Ekesan, Solen; Giese, Timothy J.; Li, Nan-Sheng; Huang, Lin; Piccirilli, Joseph A.; York, Darrin M.; Lilley, David M. J.
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Improvements in Precision of Relative Binding Free Energy Calculations Afforded by the Alchemical Enhanced Sampling (ACES) Approach
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-09-03
err0
PREAI
errTsai, Hsu-Chun; Xu, James; Guo, Zhenyu; Yi, Yinhui; Tian, Chuan; Que, Xinyu; Giese, Timothy; Lee, Tai-Sung; York, Darrin M.; Ganguly, Abir; Pan, Albert
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Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-06-10
err6
PREAI
errTao, Yujun; Giese, Timothy J.; Ekesan, Solen; Zeng, Jinzhe; Aradi, Balint; Ben Hourahine; Aktulga, Hasan Metin; Gotz, Andreas W.; Merz Jr, Kenneth M.; York, Darrin M.
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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
errMOLECULES
IF4.6
err2024-06-06
err2
errOAAI
errTao, Yujun; Giese, Timothy J.; York, Darrin M.
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Alchemical Enhanced Sampling with Optimized Phase Space Overlap
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-04-26
err5
PREAI
errZhang, Shi; Giese, Timothy J.; Lee, Tai-Sung; York, Darrin M.
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Surface-Accelerated String Method for Locating Minimum Free Energy Paths
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-02-17
err7
PREAI
errGiese, Timothy J.; Ekesan, Solen; McCarthy, Erika; Tao, Yujun; York, Darrin M.
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err收藏
The AmberTools
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-10-08
err474
errOAAI
errCase, David A.; Aktulga, Hasan Metin; Belfon, Kellon; Cerutti, David S.; Cisneros, G. Andres; Cruzeiro, Vinicus Wilian D.; Forouzesh, Negin; Giese, Timothy J.; Gotz, Andreas W.; Gohlke, Holger; Izadi, Saeed; Kasavajhala, Koushik; Kaymak, Mehmet C.; King, Edward; Kurtzman, Tom; Lee, Tai-Sung; Li, Pengfei; Liu, Jian; Luchko, Tyler; Luo, Ray; Manathunga, Madushanka; Machado, Matias R.; Nguyen, Hai Minh; O'Hearn, Kurt A.; Onufriev, Alexey V.; Pan, Feng; Pantano, Sergio; Qi, Ruxi; Rahnamoun, Ali; Risheh, Ali; Schott-Verdugo, Stephan; Shajan, Akhil; Swails, Jason; Wang, Junmei; Wei, Haixin; Wu, Xiongwu; Wu, Yongxian; Zhang, Shi; Zhao, Shiji; Zhu, Qiang; Cheatham, I. I. I. Thomas E.; Roe, Daniel R.; Roitberg, Adrian; Simmerling, Carlos; York, Darrin M.; Nagan, Maria C.; Merz, Jr Kenneth M.
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Estimation of frequency factors for the calculation of kinetic isotope effects from classical and path integral free energy simulations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-05-01
err2
PREAI
errGiese, Timothy J.; York, Darrin M.
err分享
err收藏
Catalytic mechanism and pH dependence of a methyltransferase ribozyme (MTR1) from computational enzymology
errNUCLEIC ACIDS RESEARCH
IF13.1
err2023-04-18
err8
errOAAI
errMcCarthy, Erika; Ekesan, Soelen; Giese, Timothy J.; Wilson, Timothy J.; Deng, Jie; Huang, Lin; Lilley, David M. J.; York, Darrin M.
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Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-03-22
err18
errOAAI
errZeng, Jinzhe; Tao, Yujun; Giese, Timothy J.; York, Darrin M.
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Dissociative Transition State in Hepatitis Delta Virus Ribozyme Catalysis
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2023-01-27
err4
PREAI
errWeissman, Benjamin; Ekesan, Solen; Lin, Hsuan-Chun; Gardezi, Shahbaz; Li, Nan-Sheng; Giese, Timothy J.; McCarthy, Erika; Harris, Michael E.; York, Darrin M.; Piccirilli, Joseph A.
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QDp: A Quantum Deep Potential Interaction Model for Drug Discovery
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-01-25
err24
PREAI
errZeng, Jinzhe; Tao, Yujun; Giese, Timothy J.; York, Darrin M.
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AMBER Free Energy Tools: A New Framework for the Design of Optimized Alchemical Transformation Pathways
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-01-09
err24
PREAI
errTsai, Hsu-Chun; Lee, Tai-Sung; Ganguly, Abir; Giese, Timothy J.; Ebert, Maximilian C. C. J. C.; Labute, Paul; Merz, Kenneth M., Jr.; York, Darrin M.
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AMBER Drug Discovery Boost Tools: Automated Workflow for Production Free-Energy Simulation Setup and Analysis (ProFESSA)
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-11-30
err20
errOAAI
errGanguly, Abir; Tsai, Hsu-Chun; Fernandez-Pendas, Mario; Lee, Tai-Sung; Giese, Timothy J.; York, Darrin M.
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Combined QM/MM, Machine Learning Path Integral Approach to Compute Free Energy Profiles and Kinetic Isotope Effects in RNA Cleavage Reactions
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-06-16
err27
errOAAI
errGiese, Timothy J.; Zeng, Jinzhe; Ekesan, Solen; York, Darrin M.
err分享
err收藏

研究方向

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合作学者
合作期刊
C
Christopher J. Cramer
H 指数: 110 · 论文数: 864
D
David A. Case
H 指数: 107 · 论文数: 518
K
Kenneth M. Merz
H 指数: 83 · 论文数: 691
D
David M.J. Lilley
H 指数: 82 · 论文数: 500
王君玫 封面图
王君玫 (Junmei Wang)
H 指数: 76 · 论文数: 751
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