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

Simulating Biomolecules with the Variable Protonation State: A Tutorial for Constant-pH Molecular Dynamics in NAMD

利用NAMD模拟具有可变质子化状态的生物分子：恒定pH分子动力学教程

期刊:Journal of Physical Chemistry B
影响因子:2.9
doi:10.1021/acs.jpcb.5c03069
Moe, Sarah; Radak, Brian K; Chipot, Christophe; Roux, Benoît
AMD
发表日期：2025
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Fast Equilibration of Water between Buried Sites and the Bulk by Molecular Dynamics with Parallel Monte Carlo Water Moves on Graphical Processing Units

利用图形处理单元上的并行蒙特卡罗水分子运动分子动力学方法，实现埋藏位点与本体水之间的快速平衡

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.1c00867
Ben-Shalom, Ido Y; Lin, Charles; Radak, Brian K; Sherman, Woody; Gilson, Michael K
发表日期：2021
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Improved Alchemical Free Energy Calculations with Optimized Smoothstep Softcore Potentials

利用优化的Smoothstep软核势改进炼金术自由能计算

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.0c00237
Lee, Tai-Sung; Lin, Zhixiong; Allen, Bryce K; Lin, Charles; Radak, Brian K; Tao, Yujun; Tsai, Hsu-Chun; Sherman, Woody; York, Darrin M
发表日期：2020
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Accounting for the Central Role of Interfacial Water in Protein-Ligand Binding Free Energy Calculations

考虑界面水在蛋白质-配体结合自由能计算中的核心作用

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.0c00785
Ben-Shalom, Ido Y; Lin, Zhixiong; Radak, Brian K; Lin, Charles; Sherman, Woody; Gilson, Michael K
发表日期：2020
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Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery

AMBER20中的炼金术结合自由能计算：药物发现的进展和最佳实践

期刊:Journal of Chemical Information and Modeling
影响因子:5.3
doi:10.1021/acs.jcim.0c00613
Lee, Tai-Sung; Allen, Bryce K; Giese, Timothy J; Guo, Zhenyu; Li, Pengfei; Lin, Charles; McGee, T Dwight Jr; Pearlman, David A; Radak, Brian K; Tao, Yujun; Tsai, Hsu-Chun; Xu, Huafeng; Sherman, Woody; York, Darrin M
发表日期：2020
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Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD

利用 GPU 加速的 NAMD 提升自由能扰动计算性能

期刊:Journal of Chemical Information and Modeling
影响因子:5.3
doi:10.1021/acs.jcim.0c00745
Chen, Haochuan; Maia, Julio D C; Radak, Brian K; Hardy, David J; Cai, Wensheng; Chipot, Christophe; Tajkhorshid, Emad
AMD
发表日期：2020
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Scalable molecular dynamics on CPU and GPU architectures with NAMD

利用NAMD在CPU和GPU架构上实现可扩展的分子动力学模拟

期刊:Journal of Chemical Physics
影响因子:3.1
doi:10.1063/5.0014475
Phillips, James C; Hardy, David J; Maia, Julio D C; Stone, John E; Ribeiro, João V; Bernardi, Rafael C; Buch, Ronak; Fiorin, Giacomo; Hénin, Jérôme; Jiang, Wei; McGreevy, Ryan; Melo, Marcelo C R; Radak, Brian K; Skeel, Robert D; Singharoy, Abhishek; Wang, Yi; Roux, Benoît; Aksimentiev, Aleksei; Luthey-Schulten, Zaida; Kalé, Laxmikant V; Schulten, Klaus; Chipot, Christophe; Tajkhorshid, Emad
AMD
发表日期：2020
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Finite-sample bias in free energy bridge estimators

自由能桥估计器中的有限样本偏差

期刊:Journal of Chemical Physics
影响因子:3.1
doi:10.1063/1.5097384
Radak, Brian K
发表日期：2019
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Correction to Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems

针对大型生物分子系统的恒定pH分子动力学模拟的修正

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.8b01075
Radak, Brian K; Chipot, Christophe; Suh, Donghyuk; Jo, Sunhwan; Jiang, Wei; Phillips, James C; Schulten, Klaus; Roux, Benoît
发表日期：2018
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A generalized linear response framework for expanded ensemble and replica exchange simulations

用于扩展集合和副本交换模拟的广义线性响应框架

期刊:Journal of Chemical Physics
影响因子:3.1
doi:10.1063/1.5027494
Radak, Brian K; Suh, Donghyuk; Roux, Benoît
发表日期：2018
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