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.
286 related articles for article (PubMed ID: 31396900)
1. Quantum Chemical and QM/MM Models in Biochemistry. Saura P; Röpke M; Gamiz-Hernandez AP; Kaila VRI Methods Mol Biol; 2019; 2022():75-104. PubMed ID: 31396900 [TBL] [Abstract][Full Text] [Related]
2. 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]
3. 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]
4. Use of QM/DMD as a Multiscale Approach to Modeling Metalloenzymes. Gallup NM; Alexandrova AN Methods Enzymol; 2016; 577():319-39. PubMed ID: 27498643 [TBL] [Abstract][Full Text] [Related]
5. Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology. van der Kamp MW; Mulholland AJ Biochemistry; 2013 Apr; 52(16):2708-28. PubMed ID: 23557014 [TBL] [Abstract][Full Text] [Related]
6. Fragment quantum mechanical calculation of proteins and its applications. He X; Zhu T; Wang X; Liu J; Zhang JZ Acc Chem Res; 2014 Sep; 47(9):2748-57. PubMed ID: 24851673 [TBL] [Abstract][Full Text] [Related]
7. Explicit polarization: a quantum mechanical framework for developing next generation force fields. Gao J; Truhlar DG; Wang Y; Mazack MJ; Löffler P; Provorse MR; Rehak P Acc Chem Res; 2014 Sep; 47(9):2837-45. PubMed ID: 25098651 [TBL] [Abstract][Full Text] [Related]
8. Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations. Monari A; Rivail JL; Assfeld X Acc Chem Res; 2013 Feb; 46(2):596-603. PubMed ID: 23249409 [TBL] [Abstract][Full Text] [Related]
9. Prediction of the mechanisms of enzyme-catalysed reactions using hybrid quantum mechanical/molecular mechanical methods. Burton NA; Harrison MJ; Hart JC; Hillier IH; Sheppard DW Faraday Discuss; 1998; (110):463-75; discussion 477-520. PubMed ID: 10822595 [TBL] [Abstract][Full Text] [Related]
10. Recent advances toward a general purpose linear-scaling quantum force field. Giese TJ; Huang M; Chen H; York DM Acc Chem Res; 2014 Sep; 47(9):2812-20. PubMed ID: 24937206 [TBL] [Abstract][Full Text] [Related]
11. Functional Water Wires Catalyze Long-Range Proton Pumping in the Mammalian Respiratory Complex I. Röpke M; Saura P; Riepl D; Pöverlein MC; Kaila VRI J Am Chem Soc; 2020 Dec; 142(52):21758-21766. PubMed ID: 33325238 [TBL] [Abstract][Full Text] [Related]
12. Hybrid schemes based on quantum mechanics/molecular mechanics simulations goals to success, problems, and perspectives. Ferrer S; Ruiz-Pernía J; Martí S; Moliner V; Tuñón I; Bertrán J; Andrés J Adv Protein Chem Struct Biol; 2011; 85():81-142. PubMed ID: 21920322 [TBL] [Abstract][Full Text] [Related]
13. QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics by Adaptive and Focused Sampling. Pöverlein MC; Hulm A; Dietschreit JCB; Kussmann J; Ochsenfeld C; Kaila VRI J Chem Theory Comput; 2024 Jul; 20(13):5751-5762. PubMed ID: 38718352 [TBL] [Abstract][Full Text] [Related]
14. Harder, better, faster, stronger: Large-scale QM and QM/MM for predictive modeling in enzymes and proteins. Vennelakanti V; Nazemi A; Mehmood R; Steeves AH; Kulik HJ Curr Opin Struct Biol; 2022 Feb; 72():9-17. PubMed ID: 34388673 [TBL] [Abstract][Full Text] [Related]
15. 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]
16. Improving the Accuracy of Quantum Mechanics/Molecular Mechanics (QM/MM) Models with Polarized Fragment Charges. Chen J; Harper JB; Ho J J Chem Theory Comput; 2022 Sep; 18(9):5607-5617. PubMed ID: 35952004 [TBL] [Abstract][Full Text] [Related]
17. Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials. Olsen JM; List NH; Kristensen K; Kongsted J J Chem Theory Comput; 2015 Apr; 11(4):1832-42. PubMed ID: 26574389 [TBL] [Abstract][Full Text] [Related]
18. Effect of protein environment within cytochrome P450cam evaluated using a polarizable-embedding QM/MM method. Thellamurege NM; Hirao H J Phys Chem B; 2014 Feb; 118(8):2084-92. PubMed ID: 24484442 [TBL] [Abstract][Full Text] [Related]
19. Toward Building Protein Force Fields by Residue-Based Systematic Molecular Fragmentation and Neural Network. Wang H; Yang W J Chem Theory Comput; 2019 Feb; 15(2):1409-1417. PubMed ID: 30550274 [TBL] [Abstract][Full Text] [Related]
20. Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems. Böselt L; Thürlemann M; Riniker S J Chem Theory Comput; 2021 May; 17(5):2641-2658. PubMed ID: 33818085 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]