日期 影响因子
日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:
–

A Relative Binding Free Energy Framework for Structurally Dissimilar Molecules

结构不同分子的相对结合自由能框架

期刊:Journal of Chemical Information and Modeling
影响因子:5.3
doi:10.1021/acs.jcim.5c02204
Tsai, Hsu-Chun; Zhang, Shi; Lee, Tai-Sung; Giese, Timothy J; Lin, Charles; Xu, James; Yi, Yinhui; York, Darrin M; Ganguly, Abir; Pan, Albert C
发表日期：2026
文献求助 收藏

ABCG2: A Milestone Charge Model for Accurate Solvation Free Energy Calculation

ABCG2：用于精确计算溶剂化自由能的里程碑式电荷模型

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.5c00038
He, Xibing; Man, Viet H; Yang, Wei; Lee, Tai-Sung; Wang, Junmei
ABCG2
发表日期：2025
文献求助 收藏

Recent Developments in Amber Biomolecular Simulations

Amber生物分子模拟的最新进展

期刊:Journal of Chemical Information and Modeling
影响因子:5.3
doi:10.1021/acs.jcim.5c01063
Case, David A; Cerutti, David S; Cruzeiro, Vinícius Wilian D; Darden, Thomas A; Duke, Robert E; Ghazimirsaeed, Mahdieh; Giambaşu, George M; Giese, Timothy J; Götz, Andreas W; Harris, Julie A; Kasavajhala, Koushik; Lee, Tai-Sung; Li, Zhen; Lin, Charles; Liu, Jian; Miao, Yinglong; Salomon-Ferrrer, Romelia; Shen, Jana; Snyder, Ryan; Swails, Jason; Walker, Ross C; Wang, Jinan; Wu, Xiongwu; Zeng, Jinzhe; Cheatham Iii, Thomas E; Roe, Daniel R; Roitberg, Adrian; Simmerling, Carlos; York, Darrin M; Nagan, Maria C; Merz, Kenneth M Jr
发表日期：2025
文献求助 收藏

SAMTI: Sampling Adaptive Thermodynamic Integration for Alchemical Free Energy Calculations

SAMTI：用于炼金术自由能计算的采样自适应热力学积分

期刊:Journal of Physical Chemistry B
影响因子:2.9
doi:10.1021/acs.jpcb.5c05358
Lee, Tai-Sung; Jahanmahin, Omid; Pal, Saikat; York, Darrin M
发表日期：2025
文献求助 收藏

Alchemical Enhanced Sampling with Optimized Phase Space Overlap

利用优化的相空间重叠进行炼金术增强采样

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.4c00251
Zhang, Shi; Giese, Timothy J; Lee, Tai-Sung; York, Darrin M
发表日期：2024
文献求助 收藏

Improvements in Precision of Relative Binding Free Energy Calculations Afforded by the Alchemical Enhanced Sampling (ACES) Approach

炼金术增强采样（ACES）方法提高了相对结合自由能计算的精度

期刊:Journal of Chemical Information and Modeling
影响因子:5.3
doi:10.1021/acs.jcim.4c00464
Tsai, Hsu-Chun; Xu, James; Guo, Zhenyu; Yi, Yinhui; Tian, Chuan; Que, Xinyu; Giese, Timothy; Lee, Tai-Sung; York, Darrin M; Ganguly, Abir; Pan, Albert
发表日期：2024
文献求助 收藏

ACES: Optimized Alchemically Enhanced Sampling

ACES：优化炼金术增强采样

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.2c00697
Lee, Tai-Sung; Tsai, Hsu-Chun; Ganguly, Abir; York, Darrin M
发表日期：2023
文献求助 收藏

AmberTools

期刊:Journal of Chemical Information and Modeling
影响因子:5.3
doi:10.1021/acs.jcim.3c01153
Case, David A; Aktulga, Hasan Metin; Belfon, Kellon; Cerutti, David S; Cisneros, G Andrés; Cruzeiro, Vinícius Wilian D; Forouzesh, Negin; Giese, Timothy J; Götz, 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, Thomas E 3rd; Roe, Daniel R; Roitberg, Adrian; Simmerling, Carlos; York, Darrin M; Nagan, Maria C; Merz, Kenneth M Jr
发表日期：2023
文献求助 收藏

AMBER Drug Discovery Boost Tools: Automated Workflow for Production Free-Energy Simulation Setup and Analysis (ProFESSA)

AMBER药物发现加速工具：用于生产自由能模拟设置和分析的自动化工作流程 (ProFESSA)

期刊:Journal of Chemical Information and Modeling
影响因子:5.3
doi:10.1021/acs.jcim.2c00879
Ganguly, Abir; Tsai, Hsu-Chun; Fernández-Pendás, Mario; Lee, Tai-Sung; Giese, Timothy J; York, Darrin M
FES
发表日期：2022
文献求助 收藏

Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies

利用辅助约束计算精确相对结合自由能的支架跃迁变换

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.1c00214
Zou, Junjie; Li, Zhipeng; Liu, Shuai; Peng, Chunwang; Fang, Dong; Wan, Xiao; Lin, Zhixiong; Lee, Tai-Sung; Raleigh, Daniel P; Yang, Mingjun; Simmerling, Carlos
发表日期：2021
文献求助 收藏