In this Review, we reviewed the efforts to expand the applications of conceptual density functional theory reactivity descriptors and hard and soft acid and base principles for macromolecules and other strategies that focused on low-level quantum chemistry methods. Currently, recent applications are taking advantage of modifications of these descriptors using semiempirical electronic structures to explain enzymatic catalysis reactions, protein-binding processes, and structural analysis in proteins. We have explored these new solutions along with their implementations in the software PRIMoRDiA, discussing their impact on the field and its perspectives. We show the main issues in the analysis of the electronic structure of macromolecules, which are the application of the same calculation protocols used for small molecules without considering particularities in those large systems’ electronic configuration. The major result of our discussions is that the use of semiempirical methods is crucial to obtain such a type of analysis, which can provide a powerful dimension of information and be part of future low-cost predictive tools. We expect semiempirical methods continue playing an important role in the quantum chemistry evaluation of large molecules. As computational resources advance, semiempirical methods might lead us to explore the electronic structure of even larger biological macromolecular entities and sets of structures representing larger timescales.
REFERENCES
1.
S. G.
Estacio
, Adv. Protein Chem. Struct. Biol.
87
, 249
(2012
).2.
A.
Christofferson
, L.
Zhao
, and Q.
Pei
, Adv. Protein Chem. Struct. Biol.
87
, 293
(2012
).3.
G. G.
Dodson
, D. P.
Lane
, and C. S.
Verma
, EMBO Rep.
9
, 144
(2008
).4.
M.
Karplus
and J.
Kuriyan
, Proc. Natl. Acad. Sci. U. S. A.
102
, 6679
(2005
).5.
K.
Swiderek
, I.
Tuñón
, S.
Martí
, and V.
Moliner
, ACS Catal.
5
, 1172
(2015
).6.
L.
Scalvini
, A.
Ghidini
, A.
Lodola
, D.
Callegari
, S.
Rivara
, D.
Piomelli
, and M.
Mor
, ACS Catal.
10
, 11797
(2020
).7.
P. K.
Agarwal
, A.
Geist
, and A.
Gorin
, Biochemistry
43
, 10605
(2004
).8.
S.
Liu
, C.
Rong
, and T.
Lu
, Phys. Chem. Chem. Phys.
19
, 1496
(2017
).9.
S.
Ehrlich
, A. H.
Göller
, and S.
Grimme
, ChemPhysChem
18
, 898
(2017
).10.
A. M. N.
Niklasson
, Phys. Rev. Lett.
100
, 123004
(2008
).11.
S.
Tanaka
, Y.
Mochizuki
, Y.
Komeiji
, Y.
Okiyama
, and K.
Fukuzawa
, Phys. Chem. Chem. Phys.
16
, 10310
(2014
).12.
J. C.
Faver
and K. M.
Merz
, Jr., Drug Discovery Today
19
, 45
(2014
).13.
K.
Kitaura
, E.
Ikeo
, T.
Asada
, T.
Nakano
, and M.
Uebayasi
, Chem. Phys. Lett.
313
, 701
(1999
).14.
R.
Zaleśny
, M. G.
Papadopoulos
, P. G.
Mezey
, and J.
Leszczynski
, Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications
(Springer Science and Business Media
, 2011
), Vol. 13
.15.
T. S.
Lee
, D. M.
York
, and W.
Yang
, J. Chem. Phys.
105
, 2744
(1996
).16.
A.
Warshel
and M.
Levitt
, J. Mol. Biol.
103
, 227
(1976
).17.
M. J.
Field
, P. A.
Bash
, and M.
Karplus
, J. Comput. Chem.
11
, 700
(1990
).18.
K. P.
Eurenius
, D. C.
Chatfield
, B. R.
Brooks
, and M.
Hodoscek
, Int. J. Quantum Chem.
60
, 1189
(1996
).19.
M. V.
Putz
and D. M. P.
Mingos
, Applications of Density Functional Theory to Biological and Bioinorganic Chemistry
(Springer
, 2013
), Vol. 150
.20.
Y.
Zhao
and D. G.
Truhlar
, Acc. Chem. Res.
41
, 157
(2008
).21.
M.
Kutỳ
, J.
Damborskỳ
, M.
Prokop
, and J.
Koca
, J. Chem. Inf. Comput. Sci.
38
, 736
(1998
).22.
D.
Riccardi
, P.
Schaefer
, Y.
Yang
, H.
Yu
, N.
Ghosh
, X.
Prat-Resina
, P.
König
, G.
Li
, D.
Xu
, H.
Guo
et al, “Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes
,” J. Phys. Chem. B
110
, 6458
(2006
).23.
J.
Chen
, J.
Kato
, J. B.
Harper
, Y.
Shao
, and J.
Ho
, J. Phys. Chem. B
125
, 9304
(2021
).24.
Q.
Cui
, T.
Pal
, and L.
Xie
, J. Phys. Chem. B
125
(3), 689
–702
(2021).25.
N.
Yilmazer
and M.
Korth
, Int. J. Mol. Sci.
17
, 742
(2016
).26.
M. E.
Foster
and K.
Sohlberg
, J. Chem. Theory Comput.
6
, 2153
(2010
).27.
K.
Kriz
and J.
Rezac
, J. Chem. Inf. Model.
60
, 1453
(2020
).28.
L.
Xu
, W.
Cai
, and X.
Shao
, J. Mol. Struct.: THEOCHEM
817
, 35
(2007
).29.
V.
Mlýnský
, P.
Banáš
, J.
Šponer
, M. W.
van der Kamp
, A. J.
Mulholland
, and M.
Otyepka
, J. Chem. Theory Comput.
10
, 1608
(2014
).30.
L. R.
Domingo
and P.
Pérez
, Org. Biomol. Chem.
11
, 4350
(2013
).31.
L.
Domingo
, M.
Ríos-Gutiérrez
, and P.
Pérez
, Molecules
21
, 748
(2016
).32.
E. M.
Morais
, I. B.
Grillo
, H. K.
Stassen
, M.
Seferin
, and J. D.
Scholten
, New J. Chem.
42
, 10774
(2018
).33.
P.
Geerlings
, E.
Chamorro
, P. K.
Chattaraj
, F.
De Proft
, J. L.
Gázquez
, S.
Liu
, C.
Morell
, A.
Toro-Labbé
, A.
Vela
, and P.
Ayers
, Theor. Chem. Acc.
139
, 36
(2020
).34.
P.
Geerlings
, F.
De Proft
, and W.
Langenaeker
, Chem. Rev.
103
, 1793
(2003
).35.
36.
R. G.
Parr
and W.
Yang
, J. Am. Chem. Soc.
106
, 4049
(1984
).37.
R. G.
Parr
, R. A.
Donnelly
, M.
Levy
, and W. E.
Palke
, J. Chem. Phys.
68
, 3801
(1978
).38.
F. D.
Proft
, P. W.
Ayers
, S.
Fias
, and P.
Geerlings
, J. Chem. Phys.
125
, 214101
(2006
).39.
F.
De Proft
and P.
Geerlings
, J. Chem. Phys.
106
, 3270
(1997
).40.
S.
Liu
, C. K.
Schauer
, and L. G.
Pedersen
, J. Chem. Phys.
131
, 164107
(2009
).41.
J.
Khandogin
, K.
Musier-Forsyth
, and D. M.
York
, J. Mol. Biol.
330
, 993
(2003
).42.
J.
Faver
and K. M.
Merz
, Jr., J. Chem. Theory. Comput.
6
, 548
(2010
).43.
A. J.
Mulholland
, Drug Discovery Today
10
, 1393
(2005
).44.
G.
Roos
, P.
Geerlings
, and J.
Messens
, J. Phys. Chem. B
113
, 13465
(2009
).45.
J.
Sánchez-Márquez
, V.
García
, D.
Zorrilla
, and M.
Fernández
, J. Phys. Chem. A
124
, 4700
(2020
).46.
I. B.
Grillo
, G. A.
Urquiza-Carvalho
, J. F. R.
Bachega
, and G. B.
Rocha
, J. Chem. Inf. Model.
60
, 578
(2020
).47.
I. B.
Grillo
, J. F. R.
Bachega
, L. F. S.
Timmers
, R. A.
Caceres
, O. N.
de Souza
, M. J.
Field
, and G. B.
Rocha
, J. Mol. Model.
26
, 297
(2020
).48.
I. B.
Grillo
, G. A.
Urquiza-Carvalho
, and G. B.
Rocha
, J. Chem. Inf. Model.
60
, 5885
(2020
).49.
M.
Karelson
, V. S.
Lobanov
, and A. R.
Katritzky
, Chem. Rev.
96
, 1027
(1996
).50.
K. K.
Han
, J. H.
Cushman
, and D. J.
Diestler
, J. Chem. Phys.
93
, 5167
(1990
).51.
G. K.-L.
Chan
and N. C.
Handy
, J. Chem. Phys.
109
, 6287
(1998
).52.
R. G.
Parr
and R. G.
Pearson
, J. Am. Chem. Soc.
105
, 7512
(1983
).53.
M.
Franco-Pérez
, P. W.
Ayers
, J. L.
Gázquez
, and A.
Vela
, J. Chem. Phys.
143
, 244117
(2015
).54.
J. L.
Gázquez
, A.
Vela
, and P. K.
Chattaraj
, J. Chem. Phys.
138
, 214103
(2013
).55.
56.
P. K.
Chattaraj
and S.
Giri
, Annu. Rep. Prog. Chem., Sect. C: Phys. Chem.
105
, 13
(2009
).57.
N.
Sablon
, F.
De Proft
, P. W.
Ayers
, and P.
Geerlings
, J. Chem. Phys.
126
, 224108
(2007
).58.
F.
Gilardoni
, J.
Weber
, H.
Chermette
, and T. R.
Ward
, J. Phys. Chem. A
102
, 3607
(1998
).59.
M.
Franco-Pérez
, C. A.
Polanco-Ramírez
, P.
Ayers
, J. L.
Gázquez
, and A.
Vela
, Phys. Chem. Chem. Phys.
19
, 16095
(2017
).60.
E.
Chamorro
, F.
De Proft
, and P.
Geerlings
, J. Chem. Phys.
123
, 154104
(2005
).61.
P. K.
Chattaraj
, D. R.
Roy
, P.
Geerlings
, and M.
Torrent-Sucarrat
, Theor. Chem. Acc.
118
, 923
(2007
).62.
M.
Berkowitz
, S. K.
Ghosh
, and R. G.
Parr
, J. Am. Chem. Soc.
107
, 6811
(1985
).63.
C.
Cárdenas
, W.
Tiznado
, P. W.
Ayers
, and P.
Fuentealba
, J. Phys. Chem. A
115
, 2325
(2011
).64.
T.
Gál
, P.
Geerlings
, F.
De Proft
, and M.
Torrent-Sucarrat
, Phys. Chem. Chem. Phys.
13
, 15003
(2011
).65.
L.
Meneses
, W.
Tiznado
, R.
Contreras
, and P.
Fuentealba
, Chem. Phys. Lett.
383
, 181
(2004
).66.
C.
Kumari
, M.
Abulaish
, and N.
Subbarao
, IEEE/ACM Trans. Comput. Biol. Bioinf.
11
, 1
(2020
).67.
E.
Garcia
, J. Chem. Inf. Comput. Sci.
42
, 1370
(2002
).68.
Z.
Wan
, Q. D.
Wang
, and J.
Liang
, Int. J. Quantum Chem.
121
, e26441
(2021
).69.
W.
Yang
and W. J.
Mortier
, J. Am. Chem. Soc.
108
, 5708
(1986
).70.
L. R.
Domingo
, M. J.
Aurell
, P.
Pérez
, and R.
Contreras
, J. Phys. Chem. A
106
, 6871
(2002
).71.
L. R.
Domingo
and J. a.
Sáez
, Org. Biomol. Chem.
7
, 3576
(2009
).72.
R. K.
Roy
, S.
Krishnamurti
, P.
Geerlings
, and S.
Pal
, J. Phys. Chem.
102
, 3746
(1998
).73.
W.
Langenaeker
, M.
De Decker
, P.
Geerlings
, and P.
Raeymaekers
, J. Mol. Struct.: THEOCHEM
207
, 115
(1990
).74.
M. L.
Cerón
, T.
Gomez
, M.
Calatayud
, and C.
Cárdenas
, J. Phys. Chem. A
124
, 2826
(2020
).75.
J.
Martínez
, V.
Cruz
, J.
Ramos
, S.
Gutiérrez-Oliva
, J.
Martínez-Salazar
, and A.
Toro-Labbé
, J. Phys. Chem. C
112
, 5023
(2008
).76.
P. K.
Chattaraj
and A.
Poddar
, J. Phys. Chem. A
103
, 1274
(1999
).77.
S.
Ghosh
, P.
Verma
, C. J.
Cramer
, L.
Gagliardi
, and D. G.
Truhlar
, Chem. Rev.
118
, 7249
(2018
).78.
D. R.
Roy
, R.
Parthasarathi
, B.
Maiti
, V.
Subramanian
, and P. K.
Chattaraj
, Bioorg. Med. Chem.
13
, 3405
(2005
).79.
D.
Zhao
, C.
Rong
, D.
Yin
, and S.
Liu
, J. Theor. Comput. Chem.
12
, 1350034
(2013
).80.
P. J.
O’Malley
, Chem. Phys. Lett.
364
, 318
(2002
).81.
P.
Geerlings
, Pharmaceuticals
15
, 1112
(2022
).82.
M. D.
Hanwell
, D. E.
Curtis
, D. C.
Lonie
, T.
Vandermeersch
, E.
Zurek
, and G. R.
Hutchison
, J. Cheminf.
4
, 17
(2012
).83.
A.-R.
Allouche
, J. Comput. Chem.
32
, 174
(2011
).84.
G.
Schaftenaar
and J. H.
Noordik
, J. Comput.-Aided Mol. Des.
14
, 123
(2000
).85.
J.
Sánchez-Márquez
, D.
Zorrilla
, A.
Sánchez-Coronilla
, M.
Desireé
, J.
Navas
, C.
Fernández-Lorenzo
, R.
Alcántara
, and J.
Martín-Calleja
, J. Mol. Model.
20
, 2492
(2014
).86.
S. R.
Nath
, S. S.
Kurup
, and K. A.
Joshi
, “PyGlobal: A toolkit for automated compilation of DFT-based descriptors
,” J. Comput. Chem.
37
, 1505
(2016
).87.
T.
Lu
and F.
Chen
, J. Comput. Chem.
33
, 580
(2012
).88.
I. B.
Grillo
, G. A.
Urquiza‐Carvalho
, E. J. F.
Chaves
, and G. B.
Rocha
, J. Comput. Chem.
41
, 862
(2020
).89.
A.
Rajendran
, M.
Endo
, and H.
Sugiyama
, Adv. Protein Chem. Struct. Biol.
87
, 5
(2012
).90.
K.
Fukushima
, M.
Wada
, and M.
Sakurai
, Proteins: Struct., Funct., Bioinf.
71
, 1940
(2008
).91.
M. S.
Gordon
, Fragmentation: Toward Accurate Calculations on Complex Molecular Systems
(John Wiley and Sons
, 2017
).92.
K.
Ohno
, N.
Kamiya
, N.
Asakawa
, Y.
Inoue
, and M.
Sakurai
, J. Am. Chem. Soc.
123
, 8161
(2001
).93.
M. J. S.
Dewar
, E. G.
Zoebisch
, E. F.
Healy
, and J. J. P.
Stewart
, J. Am. Chem. Soc.
107
, 3902
(1985
).94.
J. J. P.
Stewart
, Int. J. Quantum Chem.
58
, 133
(1996
).95.
A.
Klamt
, Wiley Interdiscip. Rev.: Comput. Mol. Sci.
1
, 699
(2011
).96.
S. L.
Dixon
and K. M.
Merz
, Jr., J. Chem. Phys.
107
, 879
(1997
).97.
A.
van der Vaart
, D.
Suárez
, and K. M.
Merz
, Jr., J. Chem. Phys.
113
, 10512
(2000
).98.
K.
Raha
and K. M.
Merz
, J. Med. Chem.
48
, 4558
(2005
).99.
K.
Raha
, A. J.
van der Vaart
, K. E.
Riley
, M. B.
Peters
, L. M.
Westerhoff
, H.
Kim
, and K. M.
Merz
, J. Am. Chem. Soc.
127
, 6583
(2005
).100.
K.
Raha
, M. B.
Peters
, B.
Wang
, N.
Yu
, A. M.
Wollacott
, L. M.
Westerhoff
, and K. M.
Merz
, Jr., Drug Discovery Today
12
, 725
(2007
).101.
A. V.
Vorontsov
, H.
Valdés
, and P. G.
Smirniotis
, Comput. Theor. Chem.
1166
, 112572
(2019
).102.
C. R. A.
Daniel
, N. M.
Rodrigues
, N. B.
da Costa
, Jr., and R. O.
Freire
, J. Phys. Chem. C
119
, 23398
(2015
).103.
104.
M.
Huang
, T. J.
Giese
, and D. M.
York
, J. Comput. Chem.
36
, 1370
(2015
).105.
A. A.
Voityuk
, Chem. Phys. Lett.
427
, 177
(2006
).106.
R. B.
Gerber
, D.
Shemesh
, M. E.
Varner
, J.
Kalinowski
, and B.
Hirshberg
, Phys. Chem. Chem. Phys.
16
, 9760
(2014
).107.
P. d. S. M.
Pinheiro
, D. A.
Rodrigues
, C. M. R.
Sant’Anna
, and C. A. M.
Fraga
, Int. J. Quantum Chem.
118
, e25720
(2018
).108.
E.
Thiriot
and G.
Monard
, J. Mol. Struct.: THEOCHEM
898
, 31
(2009
).109.
B.
Wang
, L. M.
Westerhoff
, and K. M.
Merz
, J. Med. Chem.
50
, 5128
(2007
).110.
E. J. F.
Chaves
, L. E.
Gomes da Cruz
, I. Q. M.
Padilha
, C. H.
Silveira
, D. A. M.
Araujo
, and G. B.
Rocha
, J. Biomol. Struct. Dyn.
40
, 5427
(2022
).111.
E.
Brunk
and U.
Rothlisberger
, Chem. Rev.
115
, 6217
(2015
).112.
A. S.
Christensen
, T.
Kubař
, Q.
Cui
, and M.
Elstner
, Chem. Rev.
116
, 5301
(2016
).113.
C. B.
Barnett
and K. J.
Naidoo
, J. Phys. Chem. B
114
, 17142
(2010
).114.
O. Y.
Borbulevych
, J. A.
Plumley
, R. I.
Martin
, K. M.
Merz
, and L. M.
Westerhoff
, Acta Crystallogr., Sect. D: Biol. Crystallogr.
70
, 1233
(2014
).115.
O. Y.
Borbulevych
, R. I.
Martin
, and L. M.
Westerhoff
, J. Comput.-Aided Mol. Des.
35
, 433
(2021
).116.
J. D. C.
Maia
, G. A. U.
Carvalho
, C. P.
Mangueira
, S. R.
Santana
, L. A. F.
Cabral
, and G. B.
Rocha
, J. Chem. Theory Comput.
8
, 3072
(2012
).117.
M. C. R.
Melo
, R. C.
Bernardi
, T.
Rudack
, M.
Scheurer
, C.
Riplinger
, J. C.
Phillips
, J. D. C.
Maia
, G. B.
Rocha
, J. V.
Ribeiro
, J. E.
Stone
et al, Nat. Methods
15
, 351
(2018
).118.
G. A.
Urquiza-Carvalho
, W. D.
Fragoso
, and G. B.
Rocha
, J. Comput. Chem.
37
, 1962
(2016
).119.
Y.
Li
and J. N.
Evans
, Proc. Natl. Acad. Sci. U. S. A.
93
, 4612
(1996
).120.
M.
Huang
, A.
Maynard
, J. A.
Turpin
, L.
Graham
, G. M.
Janini
, D. G.
Covell
, and W. G.
Rice
, J. Med. Chem.
41
, 1371
(1998
).121.
B.
Delley
, Theor. Comput. Chem.
2
, 221
(1995
).122.
F.
Alber
, O.
Kuonen
, L.
Scapozza
, G.
Folkers
, and P.
Carloni
, Proteins: Struct., Funct., Bioinf.
31
, 453
(1998
).123.
P.
Mignon
, J.
Steyaert
, R.
Loris
, P.
Geerlings
, and S.
Loverix
, J. Biol. Chem.
277
(39), 36770
–36774
(2002
).124.
G.
Roos
, S.
Loverix
, F.
De Proft
, L.
Wyns
, and P.
Geerlings
, J. Phys. Chem. A
107
, 6828
(2003
).125.
G.
Roos
, J.
Messens
, S.
Loverix
, L.
Wyns
, and P.
Geerlings
, J. Phys. Chem. B
108
, 17216
(2004
).126.
G.
Roos
, S.
Loverix
, E.
Brosens
, K.
Van Belle
, L.
Wyns
, P.
Geerlings
, and J.
Messens
, ChemBioChem
7
, 981
(2006
).127.
P.
Rivas
, G.
Zapata-Torres
, J.
Melin
, and R.
Contreras
, Tetrahedron
60
, 4189
(2004
).128.
Y.-m.
Lee
and C.
Lim
, J. Mol. Biol.
379
, 545
(2008
).129.
J.
Frau
and D.
Glossman-Mitnik
, Comput. Chem.
05
, 65
(2017
).130.
J.
Frau
, R.
Ramis
, and D.
Glossman-Mitnik
, Theor. Chem. Acc.
136
, 39
(2017
).131.
S.
Rabi
, A. H. G.
Patel
, S. K.
Burger
, T.
Verstraelen
, and P. W.
Ayers
, Struct. Chem.
28
, 1501
(2017
).132.
J.
Oller
, D. A.
Saez
, and E.
Vöhringer-Martinez
, J. Phys. Chem. A
124
(5), 849
–857
(2020
).133.
M.
Franco-Pérez
, P. W.
Ayers
, and J. L.
Gázquez
, Theor. Chem. Acc.
135
, 199
(2016
).134.
N.
Flores-Holguín
, J.
Frau
, and D.
Glossman-Mitnik
, Pharmaceuticals
15
, 509
(2022
).135.
N.
Flores-Holguín
, J.
Frau
, and D.
Glossman-Mitnik
, Mar. Drugs
18
, 478
(2020
).136.
N.
Flores-Holguín
, J.
Frau
, and D.
Glossman-Mitnik
, J. Mol. Model.
27
, 314
(2021
).137.
J.
Ireta
, M.
Galván
, K.
Cho
, and J. D.
Joannopoulos
, J. Am. Chem. Soc.
120
, 9771
(1998
).138.
M. C.
Payne
, M. P.
Teter
, D. C.
Allan
, T. A.
Arias
, and J. D.
Joannopoulos
, Rev. Mod. Phys.
64
, 1045
(1992
).139.
J.
Garza
, R.
Vargas
, A.
Cedillo
, M.
Galván
, and P. K.
Chattaraj
, Theor. Chem. Acc.
115
, 257
(2006
).140.
J.
Khandogin
and D. M.
York
, Proteins: Struct., Funct., Bioinf.
56
, 724
(2004
).141.
R. R.
da Silva
, T. C.
Ramalho
, J. M.
Santos
, and J. D.
Figueroa-Villar
, J. Phys. Chem. A
110
(3), 1031
–1040
(2006
).142.
R.
Pino-Rios
, O.
Yañez
, D.
Inostroza
, L.
Ruiz
, C.
Cardenas
, P.
Fuentealba
, and W.
Tiznado
, J. Comput. Chem.
38
, 481
(2017
).143.
P.
Geerlings
, Conceptual Density Functional Theory: Towards a New Chemical Reactivity Theory
(Wiley
, 2022
), Vol. 1
, p. 1
.144.
W. P.
Walters
, J. Chem. Inf. Model.
60
, 4417
(2020
).145.
I. T.
Weber
, J.
Agniswamy
, G.
Fu
, C.-H.
Shen
, and R. W.
Harrison
, Adv. Protein Chem. Struct. Biol.
87
, 57
(2012
).146.
V.
Guallar
, M.
Jacobson
, A.
McDermott
, and R. A.
Friesner
, J. Mol. Biol.
337
, 227
(2004
).147.
A.
Rocha-Santos
, E. J. F.
Chaves
, I. B.
Grillo
, A. S.
de Freitas
, D. A. M.
Araújo
, and G. B.
Rocha
, ACS Omega
6
, 8764
(2021
).148.
Y.
Kaya
, A.
Erçağ
, G.
Serdaroğlu
, S.
Kaya
, I. B.
Grillo
, and G. B.
Rocha
, J. Mol. Struct.
1244
, 131224
(2021
).149.
R. E. O.
Rocha
, E. J. F.
Chaves
, P. H. C.
Fischer
, L. S. C.
Costa
, I. B.
Grillo
, L. E. G.
da Cruz
, F. C.
Guedes
, C. H.
da Silveira
, M. T.
Scotti
, A. D.
Camargo
, K. S.
Machado
, A. V.
Werhli
, R. S.
Ferreira
, G. B.
Rocha
, and L. H. F.
de Lima
, J. Biomol. Struct. Dyn.
40
, 9214
(2021
).150.
L.
Pujal
, A.
Tehrani
, and F.
Heidar-Zadeh
, “ChemTools: Gain chemical insight from quantum chemistry calculations
,” in Conceptual Density Functional Theory: Towards a New Chemical Reactivity Theory
(Wiley, 2022), Vol. 2.© 2023 Author(s). Published under an exclusive license by AIP Publishing.
2023
Author(s)
You do not currently have access to this content.