162 related articles for article (PubMed ID: 38362325)
1. Induction effects on the absorption maxima of photoreceptor proteins.
Church JR; Olsen JMH; Schapiro I
Biophys Physicobiol; 2023 Mar; 20(Supplemental):e201007. PubMed ID: 38362325
[TBL] [Abstract][Full Text] [Related]
2. Exchange Repulsion in Quantum Mechanical/Effective Fragment Potential Excitation Energies: Beyond Polarizable Embedding.
Viquez Rojas CI; Slipchenko LV
J Chem Theory Comput; 2020 Oct; 16(10):6408-6417. PubMed ID: 32786899
[TBL] [Abstract][Full Text] [Related]
3. Chromophore-protein coupling beyond nonpolarizable models: understanding absorption in green fluorescent protein.
Daday C; Curutchet C; Sinicropi A; Mennucci B; Filippi C
J Chem Theory Comput; 2015 Oct; 11(10):4825-39. PubMed ID: 26574271
[TBL] [Abstract][Full Text] [Related]
4. Color Tuning in Bovine Rhodopsin through Polarizable Embedding.
Di Prima D; Reinholdt P; Kongsted J
J Phys Chem B; 2024 Mar; 128(12):2864-2873. PubMed ID: 38489248
[TBL] [Abstract][Full Text] [Related]
5. 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]
6. Geometry Optimization in Polarizable QM/MM Models: The Induced Dipole Formulation.
Caprasecca S; Jurinovich S; Viani L; Curutchet C; Mennucci B
J Chem Theory Comput; 2014 Apr; 10(4):1588-98. PubMed ID: 26580371
[TBL] [Abstract][Full Text] [Related]
7. 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]
8. What is the Optimal Size of the Quantum Region in Embedding Calculations of Two-Photon Absorption Spectra of Fluorescent Proteins?
Grabarek D; Andruniów T
J Chem Theory Comput; 2020 Oct; 16(10):6439-6455. PubMed ID: 32862643
[TBL] [Abstract][Full Text] [Related]
9. Polarizable density embedding: a new QM/QM/MM-based computational strategy.
Olsen JM; Steinmann C; Ruud K; Kongsted J
J Phys Chem A; 2015 May; 119(21):5344-55. PubMed ID: 25594604
[TBL] [Abstract][Full Text] [Related]
10. Extension of the Effective Fragment Potential Method to Macromolecules.
Gurunathan PK; Acharya A; Ghosh D; Kosenkov D; Kaliman I; Shao Y; Krylov AI; Slipchenko LV
J Phys Chem B; 2016 Jul; 120(27):6562-74. PubMed ID: 27314461
[TBL] [Abstract][Full Text] [Related]
11. Embedding Beyond Electrostatics: The Extended Polarizable Density Embedding Model.
Van den Heuvel W; Reinholdt P; Kongsted J
J Phys Chem B; 2023 Apr; 127(14):3248-3256. PubMed ID: 37002869
[TBL] [Abstract][Full Text] [Related]
12. Electrostatic versus Resonance Interactions in Photoreceptor Proteins: The Case of Rhodopsin.
Guareschi R; Valsson O; Curutchet C; Mennucci B; Filippi C
J Phys Chem Lett; 2016 Nov; 7(22):4547-4553. PubMed ID: 27786481
[TBL] [Abstract][Full Text] [Related]
13. Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models.
Curutchet C; Cupellini L; Kongsted J; Corni S; Frediani L; Steindal AH; Guido CA; Scalmani G; Mennucci B
J Chem Theory Comput; 2018 Mar; 14(3):1671-1681. PubMed ID: 29439575
[TBL] [Abstract][Full Text] [Related]
14. Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: study of the optical and magnetic properties of diazines in water.
Manzoni V; Lyra ML; Coutinho K; Canuto S
J Chem Phys; 2011 Oct; 135(14):144103. PubMed ID: 22010694
[TBL] [Abstract][Full Text] [Related]
15. Polarizable Embedding with a Transferable H
Dohn AO; Jónsson EÖ; Jónsson H
J Chem Theory Comput; 2019 Dec; 15(12):6578-6587. PubMed ID: 31692344
[TBL] [Abstract][Full Text] [Related]
16. The polarizable embedding coupled cluster method.
Sneskov K; Schwabe T; Kongsted J; Christiansen O
J Chem Phys; 2011 Mar; 134(10):104108. PubMed ID: 21405157
[TBL] [Abstract][Full Text] [Related]
17. Accelerated Quantum Mechanics/Molecular Mechanics Simulations via Neural Networks Incorporated with Mechanical Embedding Scheme.
Zhou B; Zhou Y; Xie D
J Chem Theory Comput; 2023 Feb; 19(4):1157-1169. PubMed ID: 36724190
[TBL] [Abstract][Full Text] [Related]
18. 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]
19. Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model.
Wildman A; Donati G; Lipparini F; Mennucci B; Li X
J Chem Theory Comput; 2019 Jan; 15(1):43-51. PubMed ID: 30512961
[TBL] [Abstract][Full Text] [Related]
20. Conical Intersections in Solution with Polarizable Embedding: Integral-Exact Direct Reaction Field.
Liu X; Humeniuk A; Glover WJ
J Chem Theory Comput; 2022 Nov; 18(11):6826-6839. PubMed ID: 36251342
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
