These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
3. Machine learning builds full-QM precision protein force fields in seconds. Han Y, Wang Z, Wei Z, Liu J, Li J. Brief Bioinform; 2021 Nov 05; 22(6):. PubMed ID: 34017993 [Abstract] [Full Text] [Related]
4. Fragment quantum mechanical calculation of proteins and its applications. He X, Zhu T, Wang X, Liu J, Zhang JZ. Acc Chem Res; 2014 Sep 16; 47(9):2748-57. PubMed ID: 24851673 [Abstract] [Full Text] [Related]
8. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations. Lu Z, Yang W. J Chem Phys; 2004 Jul 01; 121(1):89-100. PubMed ID: 15260525 [Abstract] [Full Text] [Related]
15. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface. Hu H, Lu Z, Parks JM, Burger SK, Yang W. J Chem Phys; 2008 Jan 21; 128(3):034105. PubMed ID: 18205486 [Abstract] [Full Text] [Related]
16. Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical Applications. Moerman E, Furman D, Wales DJ. J Chem Theory Comput; 2021 Jan 12; 17(1):497-514. PubMed ID: 33337878 [Abstract] [Full Text] [Related]