Empirical force fields for biological macromolecules: Overview and issues

  title={Empirical force fields for biological macromolecules: Overview and issues},
  author={Alexander D. MacKerell},
  journal={Journal of Computational Chemistry},
Empirical force field‐based studies of biological macromolecules are becoming a common tool for investigating their structure–activity relationships at an atomic level of detail. Such studies facilitate interpretation of experimental data and allow for information not readily accessible to experimental methods to be obtained. A large part of the success of empirical force field‐based methods is the quality of the force fields combined with the algorithmic advances that allow for more accurate… 

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  • Lei HuangB. Roux
  • Chemistry, Physics
    Journal of chemical theory and computation
  • 2013
This work proposes a method, General Automated Atomic Model Parameterization (GAAMP), for generating automatically the parameters of atomic models of small molecules using the results from ab initio quantum mechanical (QM) calculations as target data.



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