References
- A. Bagno and G. Saielli, Theor. Chem. Accounts: Theory Comput. Model. (Theor. Chim. Acta) 117 (5-6), 603–619 (2006).
- T. Metzroth, M. Lenhart, and J. Gauss, Appl. Magn. Reson. 33 (4), 457–467 (2008).
- R. Bast, U. Ekström, B. Gao, T. Helgaker, K. Ruud, and A.J. Thorvaldsen, Phys. Chem. Chem. Phys. 13 (7), 2627–2651 (2011).
- J.C. Facelli, Prog. Nucl. Magn. Reson. Spectrosc.58 (3–4), 176–201 (2011).
- M.W. Lodewyk, M.R. Siebert, and D.J. Tantillo, Chem. Rev. 112 (3), 1839–1862 (2012).
- B. Mennucci, J. Am. Chem. Soc. 124 (7), 1506–1515 (2002).
- D. Sebastiani and U. Rothlisberger, J. Phys. Chem. B 108, 2807–2815 (2004).
- A. Bagno, F. Rastrelli, and G. Saielli, Chem. -- A Eur. J. 12 (21), 5514–5525 (2006).
- M. Pavone, O. Crescenzi, G. Morelli, N. Rega, and V. Barone, Theor. Chem. Accounts: Theory Comput. Model. (Theor. Chim. Acta) 116 (4–5), 456–461 (2006).
- K. Aidas, A. Møgelhøj, C.B. Nielsen, K.V. Mikkelsen, K. Ruud, O. Christiansen, and J. Kongsted, J. Phys. Chem. A 111 (20), 4199–4210 (2007).
- D. Flaig, M. Beer, and C. Ochsenfeld, J. Chem. Theory. Comput. 8 (7), 2260–2271 (2012).
- R.M. Gester, C. Bistafa, H.C. Georg, K. Coutinho, and S. Canuto, Theor. Chem. Accounts: Theory Comput. Model. (Theor. Chim. Acta) 133 (1), 95–8 (2013).
- A. Frank, I. Onila, H.M. Möller, and T.E. Exner, Proteins: Struct. Funct. Gen. 79 (7), 2189–2202 (2011).
- K.V.J. Jose and K. Raghavachari, J. Chem. Theory. Comput. 13 (3), 1147–1158 (2017).
- S. Caprasecca, L. Cupellini, S. Jurinovich, D. Loco, F. Lipparini, and B. Mennucci, Theor. Chem. Acc. 137, 84 (2018).
- S.Y. Park and J.R.H. Tame, Biophys. Rev. 9 (2), 1–8 (2017).
- T. Fujisawa and S. Masuda, Biophys. Rev. 10 (2), 1–11 (2018).
- S. Masuda, K. Hasegawa, and T.a. Ono, Biochemistry 44 (4), 1215–1224 (2005).
- T. Iwata, T. Nagai, S. Ito, S. Osoegawa, M. Iseki, M. Watanabe, M. Unno, S. Kitagawa, and H. Kandori, J. Am. Chem. Soc. 140 (38), 11982–11991 (2018).
- A.A. Gil, S.P. Laptenok, J.N. Iuliano, A. Lukacs, A. Verma, C.R. Hall, G.E. Yoon, R. Brust, G.M. Greetham, M. Towrie, J.B. French, S.R. Meech, and P.J. Tonge, J. Am. Chem. Soc. 139 (41), 14638–14648 (2017).
- K. Karadi, S.M. Kapetanaki, K. Raics, I. Pecsi, R. Kapronczai, Z. Fekete, J.N. Iuliano, J.T. Collado, A.A. Gil, J. Orban, M. Nyitrai, G.M. Greetham, M.H. Vos, P.J. Tonge, S.R. Meech, and A. Lukacs, Sci. Rep. 10, 2061 (2020).
- M.G. Khrenova, T. Domratcheva, I. Schlichting, B.L. Grigorenko, and A.V. Nemukhin, Photochem. Photobiol. 87 (3), 564–573 (2010).
- Y.W. Hsiao, J.P. Götze, and W. Thiel, J. Phys. Chem. B 116 (28), 8064–8073 (2012).
- T. Mathes and J.P. Götze, Front. Mol. Biosci. 2, 7998–14 (2015).
- T. Domratcheva, E. Hartmann, I. Schlichting, and T. Kottke, Sci. Rep. 6 (1), 1–14 (2016).
- P. Goyal and S. Hammes-Schiffer, Proc. Natl. Acad. Sci. 114 (7), 1480–1485 (2017).
- E.R. Sayfutyarova, J.J. Goings, and S. Hammes-Schiffer, J. Phys. Chem. B 123 (2), 439–447 (2019).
- S. Anderson, V. Dragnea, S. Masuda, J. Ybe, K. Moffat, and C. Bauer, Biochemistry 44 (22), 7998–8005 (2005).
- A. Jung, J. Reinstein, T. Domratcheva, R.L. Shoeman, and I. Schlichting, J. Mol. Biol. 362 (4), 717–732 (2006).
- J.S. Grinstead, S.T.D. Hsu, W. Laan, A.M.J.J. Bonvin, K.J. Hellingwerf, R. Boelens, and R. Kaptein, ChemBioChem 7 (1), 187–193 (2005).
- C. Curutchet, A. Muñoz-Losa, S. Monti, J. Kongsted, G.D. Scholes, and B. Mennucci, J. Chem. Theory Comput. 5 (7), 1838–1848 (2009).
- J. Wang, P. Cieplak, J. Li, J. Wang, Q. Cai, M. Hsieh, H. Lei, R. Luo, and Y. Duan, J. Phys. Chem. B 115, 3100 (2011).
- F. Lipparini, L. Lagardère, B. Stamm, E. Cancès, M. Schnieders, P. Ren, Y. Maday, and J.P. Piquemal, J. Chem. Theory Comput. 10 (4), 1638–1651 (2014).
- F. Lipparini, J. Chem. Theory Comput. 15 (8), 4312–4317 (2019).
- J. Gauss, Chem. Phys. Lett. 191 (6), 614–620 (1992).
- R.J. Harrison, G.B. Fitzgerald, W.D. Laidig, and R.J. Barteltt, Chem. Phys. Lett. 124 (3), 291–294 (1986).
- J.A. Pople, R. Krishnan, H.B. Schlegel, and J.S. Binkley, Int. J. Quantum Chem. 16 (S13), 225–241 (1979).
- F. Lipparini, C. Cappelli, and V. Barone, J. Chem. Phys. 138, 234108 (2013).
- R. Ditchfield, Mol. Phys. 27 (4), 789–807 (1974).
- K. Wolinski, J.F. Hinton, and P. Pulay, J. Am. Chem. Soc. 112 (23), 8251–8260 (1990).
- J. Gauss, J. Chem. Phys. 99 (5), 3629–3643 (1993).
- N.C. Handy and H.F. Schaefer, J. Chem. Phys. 81 (11), 5031–5033 (1984).
- M.E. Casida, C. Jamorski, K.C. Casida, and D.R. Salahub, J. Chem. Phys. 108 (11), 4439–4449 (1998).
- S. Caprasecca, S. Jurinovich, L. Lagardère, B. Stamm, and F. Lipparini, J. Chem. Theory Comput.11 (2), 694–704 (2015).
- R. Anandakrishnan, B. Aguilar, and A.V. Onufriev, Nucl. Acids Res. 40 (W1), 537–541 (2012).
- J.A. Maier, C. Martinez, K. Kasavajhala, L. Wickstrom, K.E. Hauser, and C. Simmerling, J. Chem. Theory Comput. 11 (8), 3696–3713 (2015).
- L.W. Chung, H. Hirao, X. Li, and K. Morokuma, Wiley Interdiscipl. Rev.: Comput. Mol. Sci. 2 (2), 327–350 (2011).
- F. Müller, Methods Mol. Biol. (Clifton, NJ) 1146, 229–306 (2014).
- J.S. Grinstead, M. Avila-Perez, K.J. Hellingwerf, R. Boelens, and R. Kaptein, J. Am. Chem. Soc. 128 (47), 15066–15067 (2006).