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algorithms related » algorithms reported (Expand Search), algorithms detected (Expand Search), algorithms based (Expand Search)
algorithm python » algorithm within (Expand Search), algorithms within (Expand Search), algorithm both (Expand Search)
related function » related functions (Expand Search), rate function (Expand Search), reward function (Expand Search)
python function » protein function (Expand Search)
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State Function-Based Correction: A Simple and Efficient Free-Energy Correction Algorithm for Large-Scale Relative Binding Free-Energy Calculations
Published 2025“…We present an efficient and straightforward State Function-based Correction (SFC) algorithm, which leverages the state function property of free energy without requiring cycle identification. …”
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Comparison of performance metrics of three algorithms.
Published 2024Subjects: “…coverage attenuation function…”
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Comparison of site selection results of three algorithms.
Published 2024Subjects: “…coverage attenuation function…”
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Means plots of genetic algorithm calibration parameters.
Published 2024Subjects: “…coverage attenuation function…”
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Efficient Algorithms for GPU Accelerated Evaluation of the DFT Exchange-Correlation Functional
Published 2025“…Kohn–Sham density functional theory (KS-DFT) has become a cornerstone for studying the electronic structure of molecules and materials. …”
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