Integration of experimental data and use of automated fitting methods in developing protein force fields

• DOI: 10.1038/s42004-022-00653-z
• Publication Date: 2022-03-18T11:12:04Z
• Authors: Marcelo D. Polêto; Justin A. Lemkul
• Keywords: Force Field; Parametrization (atmospheric modeling); Experimental data

Abstract The development of accurate protein force fields has been the cornerstone molecular simulations for past 50 years. During this period, many lessons have learned regarding use experimental target data and parameter fitting procedures. Here, we review recent advances in field development. We discuss emergence polarizable role electronic polarization areas which additive fall short. automated methods inclusion additional solution during parametrization is discussed as a means to highlight possible routes improve accuracy even further.