136 related articles for article (PubMed ID: 26596445)
1. Importance of Polarization and Charge Transfer Effects to Model the Infrared Spectra of Peptides in Solution.
Ingrosso F; Monard G; Hamdi Farag M; Bastida A; Ruiz-López MF
J Chem Theory Comput; 2011 Jun; 7(6):1840-9. PubMed ID: 26596445
[TBL] [Abstract][Full Text] [Related]
2. Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study.
Koch DM; Peslherbe GH
J Phys Chem B; 2008 Jan; 112(2):636-49. PubMed ID: 18183959
[TBL] [Abstract][Full Text] [Related]
3. A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water.
Schwörer M; Wichmann C; Tavan P
J Chem Phys; 2016 Mar; 144(11):114504. PubMed ID: 27004884
[TBL] [Abstract][Full Text] [Related]
4. A polarizable force field for computing the infrared spectra of the polypeptide backbone.
Schultheis V; Reichold R; Schropp B; Tavan P
J Phys Chem B; 2008 Oct; 112(39):12217-30. PubMed ID: 18781720
[TBL] [Abstract][Full Text] [Related]
5. 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]
6. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
Glover WJ; Larsen RE; Schwartz BJ
J Chem Phys; 2008 Oct; 129(16):164505. PubMed ID: 19045282
[TBL] [Abstract][Full Text] [Related]
7. Electrostatic DFT map for the complete vibrational amide band of NMA.
Hayashi T; Zhuang W; Mukamel S
J Phys Chem A; 2005 Nov; 109(43):9747-59. PubMed ID: 16833288
[TBL] [Abstract][Full Text] [Related]
8. CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.
Patel S; Mackerell AD; Brooks CL
J Comput Chem; 2004 Sep; 25(12):1504-14. PubMed ID: 15224394
[TBL] [Abstract][Full Text] [Related]
9. Hydration of simple amides. FTIR spectra of HDO and theoretical studies.
Panuszko A; Gojło E; Zielkiewicz J; Smiechowski M; Krakowiak J; Stangret J
J Phys Chem B; 2008 Feb; 112(8):2483-93. PubMed ID: 18247601
[TBL] [Abstract][Full Text] [Related]
10. Simulation of vibrational energy transfer in two-dimensional infrared spectroscopy of amide I and amide II modes in solution.
Bloem R; Dijkstra AG; Jansen Tl; Knoester J
J Chem Phys; 2008 Aug; 129(5):055101. PubMed ID: 18698926
[TBL] [Abstract][Full Text] [Related]
11. A study of N-methylacetamide in water clusters: based on atom-bond electronegativity equalization method fused into molecular mechanics.
Yang ZZ; Qian P
J Chem Phys; 2006 Aug; 125(6):64311. PubMed ID: 16942290
[TBL] [Abstract][Full Text] [Related]
12. Infrared optical activity: electric field approaches in time domain.
Rhee H; Choi JH; Cho M
Acc Chem Res; 2010 Dec; 43(12):1527-36. PubMed ID: 20931956
[TBL] [Abstract][Full Text] [Related]
13. Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations.
Sieffert N; Bühl M; Gaigeot MP; Morrison CA
J Chem Theory Comput; 2013 Jan; 9(1):106-18. PubMed ID: 26589014
[TBL] [Abstract][Full Text] [Related]
14. QM/MM calculation of solvent effects on absorption spectra of guanine.
Parac M; Doerr M; Marian CM; Thiel W
J Comput Chem; 2010 Jan; 31(1):90-106. PubMed ID: 19412906
[TBL] [Abstract][Full Text] [Related]
15. Solvent effect on the absorption spectra of coumarin 120 in water: A combined quantum mechanical and molecular mechanical study.
Sakata T; Kawashima Y; Nakano H
J Chem Phys; 2011 Jan; 134(1):014501. PubMed ID: 21219001
[TBL] [Abstract][Full Text] [Related]
16. 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]
17. Simulations of the temperature dependence of amide I vibration.
Kaminský J; Bouř P; Kubelka J
J Phys Chem A; 2011 Jan; 115(1):30-4. PubMed ID: 21141980
[TBL] [Abstract][Full Text] [Related]
18. Structural and vibrational study of the tautomerism of histamine free-base in solution.
Ramírez FJ; Tuñón I; Collado JA; Silla E
J Am Chem Soc; 2003 Feb; 125(8):2328-40. PubMed ID: 12590563
[TBL] [Abstract][Full Text] [Related]
19. Redistribution of carbonyl stretch mode energy in isolated and solvated N-methylacetamide: kinetic energy spectral density analyses.
Jeon J; Cho M
J Chem Phys; 2011 Dec; 135(21):214504. PubMed ID: 22149799
[TBL] [Abstract][Full Text] [Related]
20. Explicit solvent DRF INDOs/CIS computations of charge transfer state energetics in a pyrenyldeoxyuridine nucleoside model.
Van Duijnen PT; Netzel TL
J Phys Chem A; 2006 Feb; 110(6):2204-13. PubMed ID: 16466257
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]