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4. Poltev VI, Anisimov VM, Danilov VI, van Mourik T, Deriabina A, Gonzalez E, Padua M,
Garcia D, Rivas F, Polteva NA (2010) Int J Quant Chem 110:2548–2559
5. Poltev VI, Anisimov VM, Danilov VI, Garcia D, Deriabina A, Gonzalez E, Salazar R, Rivas
F, Polteva N (2011) Comput Theor Chem 975:69–75
6. Poltev VI, Anisimov VM, Danilov VI, Garcia D, Sanchez C, Deriabina A, Gonzalez E, Rivas
F, Polteva NA (2014) Biopolymers 101:640–650
7. Poltev VI, Anisimov VM, Sanchez C, Deriabina A, Gonzalez E, Garcia D, Rivas F, Polteva
NA (2016) Biophysics 61:259–269
8. Poltev V, Anisimov VM, Dominguez V, Gonzalez E, Deriabina A, Garcia D, Rivas F, Polteva
NA (2018) J Mol Model 24:46
9. Berman HM, Olson WK, Beveridge DL, Westbrook J, Gelbin A, Demeny T, Hsieh SH,
Srinivasan AR, Schneider B (1992) Biophys J 63:751–759
10. Narayanan BC, Westbrook J, Ghosh S, Petrov AI, Sweeney B, Zirbel CL, Leontis NB, Berman
HM (2014) Nucleic Acids Res 42(Database issue):D114–D122
11. Svozil D, Kalina J, Omelka M, Schneider B (2008) Nucleic Acids Res 36:3690–3706
12. Cech P, Kukal J, Cerný J, Schneider D, Svozil D (2013) BMC Bioinformatics 14:205
13. Poltev V (2017) In: Leszczynski J, Kaczmarek-Kedziera A, Puzyn T, Papadopoulos MG, Reis
H. Shukla MK (eds) Handbook of computational chemistry. Springer, International Publishing
Switzerland, pp. 22–67
14. Poltev VI, Deryabina AS, Gonzalez E, Grokhlina TI (2002) Biophysics 47:920
15. Cornell WD, Cieplak P, Bayly CI, Gould IR, Merz KM, Ferguson DM, Spellmeyer DC, Fox
T, Caldwell JW, Kollman PA (1995) J Am Chem Soc 117:5179–519710
16. Case DA, M. Betz RM, Cerutti DS, Cheatham TE, Darden TA, Duke RE, Giese TJ, Gohlke H,
Götz AW, Homeyer N, Izadi S, Janowski P, Kaus J, Kovalenko A, Lee T-S, LeGrand S, Li P,
Lin C, Luchko T, Luo R, Madej B, Mermelstein D, Merz KM, Monard G, Nguyen H, Nguyen
HT, Omelyan I, Onufriev A, Roe DR, Roitberg A, Sagui C, Simmerling CL, Botello-Smith
WM, Swails J, Walker RC, Wang J, Wolf RM, Wu X, Xiao L, Kollman PA (2016) Amber 16,
University of California, San Francisco
17. Wang J, Cieplak P, Kollman P (2000) J Comput Chem 21:1049–1074
18. Zgarbová M, Šponer J, Otyepka M, Cheatham TE III, Galindo-Murillo R, Jureˇ cka P (2015) J
Chem Theory Comput 11:5723–5736
19. Ivani I, Dans P, Noy A, Pérez A, Faustino I, Hopsital A, Walther J, Andrió P, Goni R, Balaceanu
A, Portella G, Battistini F, Gelpà J, González C, Vendruscolo M, Laughton C, Harris S, Case
D, Orozco M (2016) Nat Methods 13:55–58
20. Vanommeslaeghe K, MacKerell AD (2015) Biochim Biophys Acta. Gen Subj 1850:861–871
21. Poltev V, Deriabina A, Dominguez V, Sanchez C, Gonzalez E, Polteva N (2019) Biophysics
64:170–181
22. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G,
Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov
AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa
J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA, Peralta JE,
Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Keith T, Kobayashi
R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega
N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts
R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL,
Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD,
Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2013) Gaussian 09, Revision D.01,
Gaussian Inc, Wallingford CT
23. te Velde G, Bickelhaupt FM, Baerends EJ, Fonseca Guerra C, van Gisbergen SJA, Snijders JG,
Ziegler T (2001) J Comput Chem 22:931
V. Poltev et al.
4. Poltev VI, Anisimov VM, Danilov VI, van Mourik T, Deriabina A, Gonzalez E, Padua M,
Garcia D, Rivas F, Polteva NA (2010) Int J Quant Chem 110:2548–2559
5. Poltev VI, Anisimov VM, Danilov VI, Garcia D, Deriabina A, Gonzalez E, Salazar R, Rivas
F, Polteva N (2011) Comput Theor Chem 975:69–75
6. Poltev VI, Anisimov VM, Danilov VI, Garcia D, Sanchez C, Deriabina A, Gonzalez E, Rivas
F, Polteva NA (2014) Biopolymers 101:640–650
7. Poltev VI, Anisimov VM, Sanchez C, Deriabina A, Gonzalez E, Garcia D, Rivas F, Polteva
NA (2016) Biophysics 61:259–269
8. Poltev V, Anisimov VM, Dominguez V, Gonzalez E, Deriabina A, Garcia D, Rivas F, Polteva
NA (2018) J Mol Model 24:46
9. Berman HM, Olson WK, Beveridge DL, Westbrook J, Gelbin A, Demeny T, Hsieh SH,
Srinivasan AR, Schneider B (1992) Biophys J 63:751–759
10. Narayanan BC, Westbrook J, Ghosh S, Petrov AI, Sweeney B, Zirbel CL, Leontis NB, Berman
HM (2014) Nucleic Acids Res 42(Database issue):D114–D122
11. Svozil D, Kalina J, Omelka M, Schneider B (2008) Nucleic Acids Res 36:3690–3706
12. Cech P, Kukal J, Cerný J, Schneider D, Svozil D (2013) BMC Bioinformatics 14:205
13. Poltev V (2017) In: Leszczynski J, Kaczmarek-Kedziera A, Puzyn T, Papadopoulos MG, Reis
H. Shukla MK (eds) Handbook of computational chemistry. Springer, International Publishing
Switzerland, pp. 22–67
14. Poltev VI, Deryabina AS, Gonzalez E, Grokhlina TI (2002) Biophysics 47:920
15. Cornell WD, Cieplak P, Bayly CI, Gould IR, Merz KM, Ferguson DM, Spellmeyer DC, Fox
T, Caldwell JW, Kollman PA (1995) J Am Chem Soc 117:5179–519710
16. Case DA, M. Betz RM, Cerutti DS, Cheatham TE, Darden TA, Duke RE, Giese TJ, Gohlke H,
Götz AW, Homeyer N, Izadi S, Janowski P, Kaus J, Kovalenko A, Lee T-S, LeGrand S, Li P,
Lin C, Luchko T, Luo R, Madej B, Mermelstein D, Merz KM, Monard G, Nguyen H, Nguyen
HT, Omelyan I, Onufriev A, Roe DR, Roitberg A, Sagui C, Simmerling CL, Botello-Smith
WM, Swails J, Walker RC, Wang J, Wolf RM, Wu X, Xiao L, Kollman PA (2016) Amber 16,
University of California, San Francisco
17. Wang J, Cieplak P, Kollman P (2000) J Comput Chem 21:1049–1074
18. Zgarbová M, Šponer J, Otyepka M, Cheatham TE III, Galindo-Murillo R, Jureˇ cka P (2015) J
Chem Theory Comput 11:5723–5736
19. Ivani I, Dans P, Noy A, Pérez A, Faustino I, Hopsital A, Walther J, Andrió P, Goni R, Balaceanu
A, Portella G, Battistini F, Gelpà J, González C, Vendruscolo M, Laughton C, Harris S, Case
D, Orozco M (2016) Nat Methods 13:55–58
20. Vanommeslaeghe K, MacKerell AD (2015) Biochim Biophys Acta. Gen Subj 1850:861–871
21. Poltev V, Deriabina A, Dominguez V, Sanchez C, Gonzalez E, Polteva N (2019) Biophysics
64:170–181
22. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G,
Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov
AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa
J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA, Peralta JE,
Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Keith T, Kobayashi
R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega
N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts
R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL,
Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD,
Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2013) Gaussian 09, Revision D.01,
Gaussian Inc, Wallingford CT
23. te Velde G, Bickelhaupt FM, Baerends EJ, Fonseca Guerra C, van Gisbergen SJA, Snijders JG,
Ziegler T (2001) J Comput Chem 22:931