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资源简介:
D1.4 release snapshot of the BioExcel QM/MM benchmark suite hosted at https://github.com/bioexcel/qmmm_benchmark_suite
应用场景:
创建时间:
2020-06-08
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Complexities of the Reaction Mechanisms of CC Double Bond Reduction in Mammalian Fatty Acid Synthase Studied with Quantum Mechanics/Molecular Mechanics Calculations
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Benchmark Study of Redox Potential Calculations for Iron–Sulfur Clusters in Proteins
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Conformational Energy Benchmark for Longer n‑Alkane Chains
We present the first benchmark set focusing on the conformational energies of highly flexible, long n-alkane chains, termed ACONFL. Unbranched alkanes are ubiquitous building blocks in nature, so the
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