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Biased sampling of non-equilibrium trajectories: Can fast switching simulations outperform conventional free energy calculation methods

机译：非平衡轨迹的偏差采样：快速切换模拟能否优于传统的自由能计算方法

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Harald Oberhofer; Christoph Dellago; Phillip L. Geissler;
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年度 2015
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1. Biased sampling of nonequilibrium trajectories: Can fast switching simulations outperform conventional free energy calculation methods? [J] . Oberhofer H, Dellago C, Geissler PL The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2005,第14期

机译：非平衡轨迹的有偏采样：快速切换模拟是否可以优于传统的自由能计算方法？
2. Suitability of umbrella- and overlap-sampling methods for calculation of solid-phase free energies by molecular simulation [J] . Tan T.B., Schultz A.J., Kofke D.A. The Journal of Chemical Physics . 2010,第21期

机译：伞状和重叠取样方法通过分子模拟计算固相自由能的适用性
3. Rosenbluth-sampled nonequilibrium work method for calculation of free energies in molecular simulation [J] . Di Wu, David A.Kofke The Journal of Chemical Physics . 2005,第20期

机译：用于分子模拟中自由能计算的Rosenbluth采样非平衡功方法
4. Non-equilibrium transient trajectory shaping control via a three-stage switching method for a class of nonlinear systems [C] . Fengjun Yan, Junmin Wang 49th IEEE Conference on Decision and Control . 2010

机译：一类非线性系统的三阶段切换法非平衡瞬态轨迹整形控制
5. Biased sampling methods for free energy computation with molecular dynamics simulations. [D] . Harris, Michael James. 2008

机译：使用分子动力学模拟进行自由能计算的有偏采样方法。
6. Polarizable Simulations with Second order Interaction Model – force field and software for fast polarizable calculations: Parameters for small model systems and free energy calculations [O] . George A. Kaminski, Sergei Y. Ponomarev, Aibing B. Liu -1

机译：具有二阶交互模型的可极化模拟 - 用于快速可极化计算的强制场和软件：小型系统的参数和自由能量计算
7. On the efficiency of path sampling methods for the calculation of free energies from non-equilibrium simulations [O] . Lechner, Wolfgang, Dellago, Christoph 2007

机译：关于路径采样方法的自由度计算效率来自非平衡模拟的能量

Biased sampling of non-equilibrium trajectories: Can fast switching simulations outperform conventional free energy calculation methods

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