301 related articles for article (PubMed ID: 30730746)
1. Anharmonic Vibrational Analysis of Biomolecules and Solvated Molecules Using Hybrid QM/MM Computations.
Yagi K; Yamada K; Kobayashi C; Sugita Y
J Chem Theory Comput; 2019 Mar; 15(3):1924-1938. PubMed ID: 30730746
[TBL] [Abstract][Full Text] [Related]
2. Anharmonic Vibrational Calculations Based on Group-Localized Coordinates: Applications to Internal Water Molecules in Bacteriorhodopsin.
Yagi K; Sugita Y
J Chem Theory Comput; 2021 Aug; 17(8):5007-5020. PubMed ID: 34296615
[TBL] [Abstract][Full Text] [Related]
3. Al3+, Ca2+, Mg2+, and Li+ in aqueous solution: calculated first-shell anharmonic OH vibrations at 300 K.
Pejov L; Spångberg D; Hermansson K
J Chem Phys; 2010 Nov; 133(17):174513. PubMed ID: 21054057
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. Anharmonic Vibrational Analyses of Pentapeptide Conformations Explored with Enhanced Sampling Simulations.
Otaki H; Yagi K; Ishiuchi SI; Fujii M; Sugita Y
J Phys Chem B; 2016 Oct; 120(39):10199-10213. PubMed ID: 27624912
[TBL] [Abstract][Full Text] [Related]
6. Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequencies.
Barnes L; Schindler B; Compagnon I; Allouche AR
J Mol Model; 2016 Nov; 22(11):285. PubMed ID: 27807714
[TBL] [Abstract][Full Text] [Related]
7. Short-lived intermediate in N
Nomura T; Kimura T; Kanematsu Y; Yamada D; Yamashita K; Hirata K; Ueno G; Murakami H; Hisano T; Yamagiwa R; Takeda H; Gopalasingam C; Kousaka R; Yanagisawa S; Shoji O; Kumasaka T; Yamamoto M; Takano Y; Sugimoto H; Tosha T; Kubo M; Shiro Y
Proc Natl Acad Sci U S A; 2021 May; 118(21):. PubMed ID: 34001620
[TBL] [Abstract][Full Text] [Related]
8. New insights into the nature of observable reaction intermediates in cytochrome P450 NO reductase by using a combination of spectroscopy and quantum mechanics/molecular mechanics calculations.
Riplinger C; Bill E; Daiber A; Ullrich V; Shoun H; Neese F
Chemistry; 2014 Feb; 20(6):1602-14. PubMed ID: 24453075
[TBL] [Abstract][Full Text] [Related]
9. Computational vibrational spectroscopy of peptides and proteins in one and two dimensions.
Jeon J; Yang S; Choi JH; Cho M
Acc Chem Res; 2009 Sep; 42(9):1280-9. PubMed ID: 19456096
[TBL] [Abstract][Full Text] [Related]
10. Vibrational spectrum at a water surface: a hybrid quantum mechanics/molecular mechanics molecular dynamics approach.
Ishiyama T; Takahashi H; Morita A
J Phys Condens Matter; 2012 Mar; 24(12):124107. PubMed ID: 22395143
[TBL] [Abstract][Full Text] [Related]
11. Spectroscopic and theoretical investigations of vibrational frequencies in binary unsaturated transition-metal carbonyl cations, neutrals, and anions.
Zhou M; Andrews L; Bauschlicher CW
Chem Rev; 2001 Jul; 101(7):1931-61. PubMed ID: 11710236
[TBL] [Abstract][Full Text] [Related]
12. Using MD snapshots in ab initio and DFT calculations: OH vibrations in the first hydration shell around Li+(aq).
Pejov L; Spångberg D; Hermansson K
J Phys Chem A; 2005 Jun; 109(23):5144-52. PubMed ID: 16833869
[TBL] [Abstract][Full Text] [Related]
13. Vibrational spectra of water solutions of azoles from QM/MM calculations: effects of solvation.
Tanzi L; Ramondo F; Guidoni L
J Phys Chem A; 2012 Oct; 116(41):10160-71. PubMed ID: 23004913
[TBL] [Abstract][Full Text] [Related]
14. Structural characterization of n-butyl-isocyanide complexes of cytochromes P450nor and P450cam.
Lee DS; Park SY; Yamane K; Obayashi E; Hori H; Shiro Y
Biochemistry; 2001 Mar; 40(9):2669-77. PubMed ID: 11258878
[TBL] [Abstract][Full Text] [Related]
15. Vibrational spectroscopy of the G...C base pair: experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings.
Brauer B; Gerber RB; Kabelác M; Hobza P; Bakker JM; Abo Riziq AG; de Vries MS
J Phys Chem A; 2005 Aug; 109(31):6974-84. PubMed ID: 16834057
[TBL] [Abstract][Full Text] [Related]
16. Hydrogen-bonding effects on infrared spectra from anharmonic computations: uracil-water complexes and uracil dimers.
Fornaro T; Burini D; Biczysko M; Barone V
J Phys Chem A; 2015 May; 119(18):4224-36. PubMed ID: 25867793
[TBL] [Abstract][Full Text] [Related]
17. FTIR, FT-Raman, UV-Visible spectra and quantum chemical calculations of allantoin molecule and its hydrogen bonded dimers.
Alam MJ; Ahmad S
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 136 Pt B():961-78. PubMed ID: 25459622
[TBL] [Abstract][Full Text] [Related]
18. Intrinsic structure of pentapeptide Leu-enkephalin: geometry optimization and validation by comparison of VSCF-PT2 calculations with cold ion spectroscopy.
Roy TK; Kopysov V; Pereverzev A; Šebek J; Gerber RB; Boyarkin OV
Phys Chem Chem Phys; 2018 Oct; 20(38):24894-24901. PubMed ID: 30234204
[TBL] [Abstract][Full Text] [Related]
19. Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules.
Xue RJ; Grofe A; Yin H; Qu Z; Gao J; Li H
J Chem Theory Comput; 2017 Jan; 13(1):191-201. PubMed ID: 28068771
[TBL] [Abstract][Full Text] [Related]
20. Vibrational spectra of phosphate ions in aqueous solution probed by first-principles molecular dynamics.
VandeVondele J; Tröster P; Tavan P; Mathias G
J Phys Chem A; 2012 Mar; 116(10):2466-74. PubMed ID: 22352866
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
