62. Fajer M, Meng Y, Roux B (2016) The activation of c-Src tyrosine kinase: conformational
transition pathway and free energy landscape. J Phys Chem B 121:3352–3363. https://doi.org/
10.1021/acs.jpcb.6b08409
63. Braun E, Gilmer J, Mayes H, Mobley D, Prasad S, Zuckerman D, Monroe J (2018) Best
practices for foundations in molecular simulations [Article v1.0]. Living J Comput Mol Sci
1:5957. https://doi.org/10.33011/livecoms.1.1.5957
64. Grossfield A, Patrone P, Roe D, Schultz A, Siderius D, Zuckerman D (2018) Best practices for
quantification of uncertainty and sampling quality in molecular simulations [Article v1.0].
Living J Comput Mol Sci 1:5067. https://doi.org/10.33011/livecoms.1.1.5067
65. Niedzialkowska E, Gasiorowska O, Handing KB, Majorek KA, Porebski PJ, Shabalin IG,
Zasadzinska E, Cymborowski M, Minor W (2016) Protein purification and crystallization
artifacts: the tale usually not told. Protein Sci 25:720–733. https://doi.org/10.1002/pro.2861
66. Cooper DR, Porebski PJ, Chruszcz M, Minor W (2011) X-ray crystallography: assessment and
validation of protein–small molecule complexes for drug discovery. Expert Opin Drug Discov
6:771–782. https://doi.org/10.1517/17460441.2011.585154
Molecular Modeling of Protein Kinases: Current Status and Challenges
41
transition pathway and free energy landscape. J Phys Chem B 121:3352–3363. https://doi.org/
10.1021/acs.jpcb.6b08409
63. Braun E, Gilmer J, Mayes H, Mobley D, Prasad S, Zuckerman D, Monroe J (2018) Best
practices for foundations in molecular simulations [Article v1.0]. Living J Comput Mol Sci
1:5957. https://doi.org/10.33011/livecoms.1.1.5957
64. Grossfield A, Patrone P, Roe D, Schultz A, Siderius D, Zuckerman D (2018) Best practices for
quantification of uncertainty and sampling quality in molecular simulations [Article v1.0].
Living J Comput Mol Sci 1:5067. https://doi.org/10.33011/livecoms.1.1.5067
65. Niedzialkowska E, Gasiorowska O, Handing KB, Majorek KA, Porebski PJ, Shabalin IG,
Zasadzinska E, Cymborowski M, Minor W (2016) Protein purification and crystallization
artifacts: the tale usually not told. Protein Sci 25:720–733. https://doi.org/10.1002/pro.2861
66. Cooper DR, Porebski PJ, Chruszcz M, Minor W (2011) X-ray crystallography: assessment and
validation of protein–small molecule complexes for drug discovery. Expert Opin Drug Discov
6:771–782. https://doi.org/10.1517/17460441.2011.585154
Molecular Modeling of Protein Kinases: Current Status and Challenges
41