284 related articles for article (PubMed ID: 27498646)
1. Simulating Nuclear and Electronic Quantum Effects in Enzymes.
Wang L; Isborn CM; Markland TE
Methods Enzymol; 2016; 577():389-418. PubMed ID: 27498646
[TBL] [Abstract][Full Text] [Related]
2. Review of computer simulations of isotope effects on biochemical reactions: From the Bigeleisen equation to Feynman's path integral.
Wong KY; Xu Y; Xu L
Biochim Biophys Acta; 2015 Nov; 1854(11):1782-94. PubMed ID: 25936775
[TBL] [Abstract][Full Text] [Related]
3. Direct assessment of quantum nuclear effects on hydrogen bond strength by constrained-centroid ab initio path integral molecular dynamics.
Walker B; Michaelides A
J Chem Phys; 2010 Nov; 133(17):174306. PubMed ID: 21054031
[TBL] [Abstract][Full Text] [Related]
4. Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations.
Cauët E; Bogatko S; Weare JH; Fulton JL; Schenter GK; Bylaska EJ
J Chem Phys; 2010 May; 132(19):194502. PubMed ID: 20499974
[TBL] [Abstract][Full Text] [Related]
5. Quantum Fragment Based ab Initio Molecular Dynamics for Proteins.
Liu J; Zhu T; Wang X; He X; Zhang JZ
J Chem Theory Comput; 2015 Dec; 11(12):5897-905. PubMed ID: 26642993
[TBL] [Abstract][Full Text] [Related]
6. 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]
7. Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory.
Marsalek O; Markland TE
J Chem Phys; 2016 Feb; 144(5):054112. PubMed ID: 26851913
[TBL] [Abstract][Full Text] [Related]
8. Hydration shell structure and dynamics of curium(III) in aqueous solution: first principles and empirical studies.
Atta-Fynn R; Bylaska EJ; Schenter GK; de Jong WA
J Phys Chem A; 2011 May; 115(18):4665-77. PubMed ID: 21500828
[TBL] [Abstract][Full Text] [Related]
9. 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]
10. Molecular Dynamics with Constrained Nuclear Electronic Orbital Density Functional Theory: Accurate Vibrational Spectra from Efficient Incorporation of Nuclear Quantum Effects.
Xu X; Chen Z; Yang Y
J Am Chem Soc; 2022 Mar; 144(9):4039-4046. PubMed ID: 35196860
[TBL] [Abstract][Full Text] [Related]
11. 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]
12. Electronic and Nuclear Quantum Effects on Proton Transfer Reactions of Guanine-Thymine (G-T) Mispairs Using Combined Quantum Mechanical/Molecular Mechanical and Machine Learning Potentials.
Tao Y; Giese TJ; York DM
Molecules; 2024 Jun; 29(11):. PubMed ID: 38893576
[TBL] [Abstract][Full Text] [Related]
13. Ab Initio Path Integral Molecular Dynamics Study of the Nuclear Quantum Effect on Out-of-Plane Ring Deformation of Hydrogen Maleate Anion.
Kawashima Y; Tachikawa M
J Chem Theory Comput; 2014 Jan; 10(1):153-63. PubMed ID: 26579899
[TBL] [Abstract][Full Text] [Related]
14. Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations.
Bylaska EJ; Weare JQ; Weare JH
J Chem Phys; 2013 Aug; 139(7):074114. PubMed ID: 23968079
[TBL] [Abstract][Full Text] [Related]
15. Static and Dynamic Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature with Path Integral Simulations at Ambient Temperature.
Li C; Paesani F; Voth GA
J Chem Theory Comput; 2022 Apr; 18(4):2124-2131. PubMed ID: 35263110
[TBL] [Abstract][Full Text] [Related]
16. 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]
17. Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods.
Hu H; Yang W
Annu Rev Phys Chem; 2008; 59():573-601. PubMed ID: 18393679
[TBL] [Abstract][Full Text] [Related]
18. Practical Aspects of Multiscale Classical and Quantum Simulations of Enzyme Reactions.
Dixit M; Das S; Mhashal AR; Eitan R; Major DT
Methods Enzymol; 2016; 577():251-86. PubMed ID: 27498641
[TBL] [Abstract][Full Text] [Related]
19. Electron transfer, decoherence, and protein dynamics: insights from atomistic simulations.
Narth C; Gillet N; Cailliez F; Lévy B; de la Lande A
Acc Chem Res; 2015 Apr; 48(4):1090-7. PubMed ID: 25730126
[TBL] [Abstract][Full Text] [Related]
20. Advances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions.
Acevedo O; Jorgensen WL
Acc Chem Res; 2010 Jan; 43(1):142-51. PubMed ID: 19728702
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]