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- 库存:
50
- 供应商:
AbMole
- CAS号:
2093421-02-2
- 规格:
5mg
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文献和实验QM and QM/MM Simulations of Proteins
optimization and dynamic simulations of peptides and proteins. In this chapter, we introduce methodological developments such as the QM/MM framework and linear-scaling QM that make efficient calculations on large biomolecules possible. We identify
Introduction to QM/MM Simulations
Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have become a popular tool for investigating chemical reactions in condensed phases. In QM/MM methods, the region of the system in which the chemical process takes place
MD + QM Correlations with Tryptophan Fluorescence Spectral Shifts and Lifetimes
Principles behind quenching of tryptophan (Trp) fluorescence are updated and extended in light of recent 100-ns and 1-μs molecular dynamics (MD) trajectories augmented with quantum mechanical (QM) calculations that consider electrostatic
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