195 related articles for article (PubMed ID: 35467875)
21. Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings.
Loco D; Lagardère L; Cisneros GA; Scalmani G; Frisch M; Lipparini F; Mennucci B; Piquemal JP
Chem Sci; 2019 Aug; 10(30):7200-7211. PubMed ID: 31588288
[TBL] [Abstract][Full Text] [Related]
22. The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent Protein.
Nåbo LJ; Olsen JMH; Martínez TJ; Kongsted J
J Chem Theory Comput; 2017 Dec; 13(12):6230-6236. PubMed ID: 29099597
[TBL] [Abstract][Full Text] [Related]
23. Polarizable embedding QM/MM: the future gold standard for complex (bio)systems?
Bondanza M; Nottoli M; Cupellini L; Lipparini F; Mennucci B
Phys Chem Chem Phys; 2020 Jul; 22(26):14433-14448. PubMed ID: 32588851
[TBL] [Abstract][Full Text] [Related]
24. 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]
25. Molecular dynamics and quantum mechanics of RNA: conformational and chemical change we can believe in.
Ditzler MA; Otyepka M; Sponer J; Walter NG
Acc Chem Res; 2010 Jan; 43(1):40-7. PubMed ID: 19754142
[TBL] [Abstract][Full Text] [Related]
26. Protein network centralities as descriptor for QM region construction in QM/MM simulations of enzymes.
Brandt F; Jacob CR
Phys Chem Chem Phys; 2023 Aug; 25(30):20183-20188. PubMed ID: 37489261
[TBL] [Abstract][Full Text] [Related]
27. Multiscale Quantum Refinement Approaches for Metalloproteins.
Yan Z; Li X; Chung LW
J Chem Theory Comput; 2021 Jun; 17(6):3783-3796. PubMed ID: 34032440
[TBL] [Abstract][Full Text] [Related]
28. Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials.
Nochebuena J; Naseem-Khan S; Cisneros GA
Wiley Interdiscip Rev Comput Mol Sci; 2021; 11(4):. PubMed ID: 34367343
[TBL] [Abstract][Full Text] [Related]
29. Combining Evolutionary Conservation and Quantum Topological Analyses To Determine Quantum Mechanics Subsystems for Biomolecular Quantum Mechanics/Molecular Mechanics Simulations.
Hix MA; Leddin EM; Cisneros GA
J Chem Theory Comput; 2021 Jul; 17(7):4524-4537. PubMed ID: 34087064
[TBL] [Abstract][Full Text] [Related]
30. Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges.
Parandekar PV; Hratchian HP; Raghavachari K
J Chem Phys; 2008 Oct; 129(14):145101. PubMed ID: 19045166
[TBL] [Abstract][Full Text] [Related]
31. Biological applications of hybrid quantum mechanics/molecular mechanics calculation.
Kang J; Hagiwara Y; Tateno M
J Biomed Biotechnol; 2012; 2012():236157. PubMed ID: 22536015
[TBL] [Abstract][Full Text] [Related]
32. 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]
33. On the Accuracy of QM/MM Models: A Systematic Study of Intramolecular Proton Transfer Reactions of Amino Acids in Water.
Chen J; Kato J; Harper JB; Shao Y; Ho J
J Phys Chem B; 2021 Aug; 125(32):9304-9316. PubMed ID: 34355564
[TBL] [Abstract][Full Text] [Related]
34. Simulated Solute Tempering in Fully Polarizable Hybrid QM/MM Molecular Dynamics Simulations.
Schwörer M; Wichmann C; Gawehn E; Mathias G
J Chem Theory Comput; 2016 Mar; 12(3):992-9. PubMed ID: 26835754
[TBL] [Abstract][Full Text] [Related]
35. QM/ELMO: A Multi-Purpose Fully Quantum Mechanical Embedding Scheme Based on Extremely Localized Molecular Orbitals.
Macetti G; Wieduwilt EK; Genoni A
J Phys Chem A; 2021 Apr; 125(13):2709-2726. PubMed ID: 33666426
[TBL] [Abstract][Full Text] [Related]
36. Rapid Convergence of Energy and Free Energy Profiles with Quantum Mechanical Size in Quantum Mechanical-Molecular Mechanical Simulations of Proton Transfer in DNA.
Das S; Nam K; Major DT
J Chem Theory Comput; 2018 Mar; 14(3):1695-1705. PubMed ID: 29446946
[TBL] [Abstract][Full Text] [Related]
37. The QM-MM interface for CHARMM-deMon.
Lev B; Zhang R; de la Lande A; Salahub D; Noskov SY
J Comput Chem; 2010 Apr; 31(5):1015-23. PubMed ID: 20027641
[TBL] [Abstract][Full Text] [Related]
38. Simulation with quantum mechanics/molecular mechanics for drug discovery.
Barbault F; Maurel F
Expert Opin Drug Discov; 2015 Oct; 10(10):1047-57. PubMed ID: 26289577
[TBL] [Abstract][Full Text] [Related]
39. QM/MM simulation of liquid water with an adaptive quantum region.
Bernstein N; Várnai C; Solt I; Winfield SA; Payne MC; Simon I; Fuxreiter M; Csányi G
Phys Chem Chem Phys; 2012 Jan; 14(2):646-56. PubMed ID: 22089416
[TBL] [Abstract][Full Text] [Related]
40. QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach.
López R; Díaz N; Francisco E; Martín-Pendás A; Suárez D
J Chem Inf Model; 2022 Mar; 62(6):1510-1524. PubMed ID: 35212531
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
