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271 related items for PubMed ID: 26598355

  • 1. Direct Calculations of Mid- and Near-IR Absorption and Circular Dichroism Spectra of Chiral Molecules Using QM/MM Molecular Dynamics Simulation Method.
    Choi JH, Cho M.
    J Chem Theory Comput; 2011 Dec 13; 7(12):4097-103. PubMed ID: 26598355
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  • 2. Infrared optical activity: electric field approaches in time domain.
    Rhee H, Choi JH, Cho M.
    Acc Chem Res; 2010 Dec 21; 43(12):1527-36. PubMed ID: 20931956
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  • 6. Classical and quantum mechanical/molecular mechanical molecular dynamics simulations of alanine dipeptide in water: comparisons with IR and vibrational circular dichroism spectra.
    Kwac K, Lee KK, Han JB, Oh KI, Cho M.
    J Chem Phys; 2008 Mar 14; 128(10):105106. PubMed ID: 18345930
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  • 9. Effective Fully Polarizable QM/MM Approach To Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solution.
    Giovannini T, Olszòwka M, Cappelli C.
    J Chem Theory Comput; 2016 Nov 08; 12(11):5483-5492. PubMed ID: 27704812
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  • 10. Amide I vibrational circular dichroism of polypeptides: generalized fragmentation approximation method.
    Choi JH, Kim JS, Cho M.
    J Chem Phys; 2005 May 01; 122(17):174903. PubMed ID: 15910065
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  • 17. IR spectra of N-methylacetamide in water predicted by combined quantum mechanical/molecular mechanical molecular dynamics simulations.
    Yang S, Cho M.
    J Chem Phys; 2005 Oct 01; 123(13):134503. PubMed ID: 16223310
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  • 19. Vibrational circular dichroism and IR spectral analysis as a test of theoretical conformational modeling for a cyclic hexapeptide.
    Bour P, Kim J, Kapitan J, Hammer RP, Huang R, Wu L, Keiderling TA.
    Chirality; 2008 Nov 01; 20(10):1104-19. PubMed ID: 18506832
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  • 20. Effects of complex formation on vibrational circular dichroism spectra.
    Nicu VP, Neugebauer J, Baerends EJ.
    J Phys Chem A; 2008 Jul 31; 112(30):6978-91. PubMed ID: 18610942
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