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.
22. QM/MM Calculations on Protein-RNA Complexes: Understanding Limitations of Classical MD Simulations and Search for Reliable Cost-Effective QM Methods. Pokorná P; Kruse H; Krepl M; Šponer J J Chem Theory Comput; 2018 Oct; 14(10):5419-5433. PubMed ID: 30199638 [TBL] [Abstract][Full Text] [Related]
23. Using quantum mechanical approaches to study biological systems. Merz KM Acc Chem Res; 2014 Sep; 47(9):2804-11. PubMed ID: 25099338 [TBL] [Abstract][Full Text] [Related]
24. Introduction to QM/MM simulations. Groenhof G Methods Mol Biol; 2013; 924():43-66. PubMed ID: 23034745 [TBL] [Abstract][Full Text] [Related]
25. Theoretical approaches for dynamical ordering of biomolecular systems. Okumura H; Higashi M; Yoshida Y; Sato H; Akiyama R Biochim Biophys Acta Gen Subj; 2018 Feb; 1862(2):212-228. PubMed ID: 28988931 [TBL] [Abstract][Full Text] [Related]
26. Structures in solutions from joint experimental-computational analysis: applications to cyclic molecules and studies of noncovalent interactions. Aliev AE; Mia ZA; Khaneja HS; King FD J Phys Chem A; 2012 Jan; 116(3):1093-109. PubMed ID: 22204632 [TBL] [Abstract][Full Text] [Related]
27. INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations. Cofer-Shabica DV; Menger MFSJ; Ou Q; Shao Y; Subotnik JE; Faraji S J Chem Theory Comput; 2022 Aug; 18(8):4601-4614. PubMed ID: 35901266 [TBL] [Abstract][Full Text] [Related]
28. LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields. Kratz EG; Walker AR; Lagardère L; Lipparini F; Piquemal JP; Andrés Cisneros G J Comput Chem; 2016 Apr; 37(11):1019-29. PubMed ID: 26781073 [TBL] [Abstract][Full Text] [Related]
30. 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; 128(3):034105. PubMed ID: 18205486 [TBL] [Abstract][Full Text] [Related]
31. Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Simulation: A Tool for Structure-Based Drug Design and Discovery. Kulkarni PU; Shah H; Vyas VK Mini Rev Med Chem; 2022; 22(8):1096-1107. PubMed ID: 34620049 [TBL] [Abstract][Full Text] [Related]
32. Explicit Drug Re-positioning: Predicting Novel Drug-Target Interactions of the Shelved Molecules with QM/MM Based Approaches. Omer A; Suryanarayanan V; Selvaraj C; Singh SK; Singh P Adv Protein Chem Struct Biol; 2015; 100():89-112. PubMed ID: 26415842 [TBL] [Abstract][Full Text] [Related]
33. 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; 121(1):89-100. PubMed ID: 15260525 [TBL] [Abstract][Full Text] [Related]