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GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pKa Predictions with Single-pH Simulations

机译：GPU加速在琥珀中连续恒定pH分子动力学的实施：PKA预测用单pH模拟

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Robert C. Harris; Jana Shen;
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年度 2019
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1. Generalized Born Based Continuous Constant pH Molecular Dynamics in Amber: Implementation, Benchmarking and Analysis [J] . Huang Yandong, Harris Robert C., Shen Jana Journal of chemical information and modeling . 2018,第7期

机译：基于琥珀的广义出生的连续恒定pH分子动力学：实施，基准和分析
2. Predicting Reactive Cysteines with Implicit-Solvent-Based Continuous Constant pH Molecular Dynamics in Amber [J] . Harris Robert C., Liu Ruibin, Shen Jana Journal of chemical theory and computation: JCTC . 2020,第6期

机译：在琥珀中预测具有隐含溶剂的连续恒定pH分子动力学的反应性半胱氨酸
3. Redox potential replica exchange molecular dynamics at constant pH in AMBER: implementation and validation [J] . Cruzeiro Vinicius Wilian D., Amaral Marcos S., Roitberg Adrian E. The Journal of Chemical Physics . 2018,第7期

机译：琥珀潜在副本交换分子动力学在琥珀恒定pH下：实施和验证
4. Cloud computing model and implementation of molecular dynamics simulation using Amber and Gromacs [C] . Wibisono Ari, Suhartanto Heru 2012 International Conference on Advanced Computer Science and Information Systems. . 2012

机译：云计算模型和使用Amber和Gromacs进行的分子动力学模拟的实现
5. Improvements and Applications of Alchemical Free Energy, Constant pH and Accelerated Molecular Dynamics Calculations in the AMBER Molecular Dynamics Suite [D] . Mermelstein, Daniel Janson. 2018

机译：AMBER分子动力学套件中的炼金术自由能，恒定pH和加速分子动力学计算的改进和应用
6. Generalized Born Based Continuous Constant pH Molecular Dynamics in Amber: Implementation Benchmarking and Analysis [O] . Yandong Huang, Robert C. Harris, Jana Shen -1

机译：琥珀色中基于广义Born的连续恒定pH分子动力学：实现基准测试和分析
7. GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pKa Predictions with Single-pH Simulations [O] . -1

机译：GPU加速在琥珀中连续恒定pH分子动力学的实施：PKA预测用单pH模拟
8. Constant-pH Molecular Dynamics using Continuous Titration Coordinates [R] . Lee, M. S. , Salsbury, F. R. , Brooks, C. L. 2004

机译：使用连续滴定坐标的恒定pH分子动力学

GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pKa Predictions with Single-pH Simulations

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