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Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement using Quantum Mechanical Base Stacking and Conformational Energetics
Empirical force fields seek to relate the configuration of a set of atoms to its energy, thus yielding the forces governing its dynamics, using classical physics rather than more expensive quantum mechanical calculations that are computationally intractable for large systems. Most force fields used...
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| Udgivet i: | J Chem Theory Comput |
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| Main Authors: | , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2017
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5484419/ https://ncbi.nlm.nih.gov/pubmed/28399366 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00067 |
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