Abstract
This paper briefly reviews the current status of the most popular methods for combined quantum mechanical/molecular mechanical (QM/MM) calculations, including their advantages and disadvantages. There is a special emphasis on very general link-atom methods and various ways to treat the charge near the boundary. Mechanical and electric embedding are contrasted. We consider methods applicable to gas-phase organic chemistry, liquid-phase organic and organometallic chemistry, biochemistry, and solid-state chemistry. Then we review some recent tests of QM/MM methods and summarize what we learn about QM/MM from these studies. We also discuss some available software. Finally, we present a few comments about future directions of research in this exciting area, where we focus on more intimate blends of QM with MM.
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van Gunsteren WF, Berendsen HJC, Geurtsen RG, Zwinderman HRJ (1986). Ann NY Acad Sci 482:287
Allinger NL, Yuh YH, Lii JH (1989). J Am Chem Soc 111:8551
Lii JH, Allinger NL (1989). J Am Chem Soc 111:8566
Lii JH, Allinger NL (1989). J Am Chem Soc 111:8576
Mayo SL, Olafson BD, Goddard WA III (1990). J Phys Chem 94:8897
Rappé AK, Casewit CJ, Colwell KS, Goddard III WA, Skid WM (1992). J Am Chem Soc 114:10024
Casewit CJ, Colwell KS, Rappé AK (1992). J Am Chem Soc 114:10035
Casewit CJ, Colwell KS, Rappé AK (1992). J Am Chem Soc 114:10046
Rappé AK, Colwell KS, Casewit CJ (1993). Inorg Chem 32:3438
Cornell WD, Cieplak P, Bayly CI, Gould IR, Merz KM Jr, Ferguson DM, Spellmeyer DC, Fox T, Caldwell JW, Kollman PA (1995). J Am Chem Soc 117:5179
Pearlman DA, Case DA, Caldwell JW, Ross WS, Cheatham TEI, DeBolt S, Ferguson D, Seibel G, Kollman PA (1995). Comp Phys Commun 91:1
Halgren TA (1996). J Comput Chem 17:490
Halgren TA (1996). J Comput Chem 17:520
Halgren TA (1996). J Comput Chem 17:552
Halgren TA, Nachbar RB (1996). J Comput Chem 17:587
Halgren TA (1996). J Comput Chem 17:616
Jorgensen WL, Maxwell DS, Tirado-Rives J (1996). J Am Chem Soc 118:11225
MacKerell AD Jr, Bashford D, Bellott M, Dunbrack RL, Evanseck JD, Field MJ, Fischer S, Gao J, Guo H, Ha S, Joseph-McCarthy D, Kuchnir L, Kuczera K, Lau FTK, Mattos C, Michnick S, Ngo T, Nguyen DT, Prodhom B, Reiher WE III, Roux B, Schlenkrich M, Smith JC, Stote R, Straub J, Watanabe M, Wiorkiewicz-Kuczera J, Yin D, Karplus M (1998). J Phys Chem B 102:3586
Jorgensen WL, McDonald NA (1998). Theochem 424:145
McDonald NA, Jorgensen WL (1998). J Phys Chem B 102:8049
Ewig CS, Thacher TS, Hagler AT (1999). J Phys Chem B 103:6999
Rizzo RC, Jorgensen WL (1999). J Am Chem Soc 121:4827
Allinger NL, Durkin KA (2000). J Comput Chem 21:1229
Kaminski GA, Friesner RA, Tirado-Rives J, Jorgensen WL (2001). J Phys Chem B 105:6474
Price MLP, Ostrovsky D, Jorgensen WL (2001). J Comput Chem 22:1340
Hill J-R, Sauer J (1994). J Phys Chem 98:1238
Hill J-R, Sauer J (1995). J Phys Chem 99:9536
Schröder K-P, Sauer J (1996). J Phys Chem 100:11043
Sierka M, Sauer J (1997). Faraday Discuss 106:41
Landis CR, Cleveland T, Firman TK (1998). J Am Chem Soc 120:2641
Firman TK, Landis CR (2001). J Am Chem Soc 123:11728
Warshel A, Levitt M (1976). J Mol Biol 103:227
Singh UC, Kollmann PA (1986). J Comput Chem 7:718
Field MJ, Bash PA, Karplus M (1990). J Comput Chem 11:700
Ferenczy GG, Rivail J-L, Surjan PR, Naray-Szabo G (1992). J Comput Chem 13:830
Gao J, Xia X (1992). Science 258:631
Åaqvist J, Warshel A (1993). Chem Rev 93:2523
Thery V, Rinaldi D, Rivail J-L, Maigret B, Ferenczy GG (1994). J Comput Chem 15:269
Maseras F, Morokuma K (1995). J Comput Chem 16:1170
Stanton RV, Hartsough DS, Merz KM Jr, (1995). J Comput Chem 16:113
Thompson MA (1995). J Phys Chem 99:4794
Thompson MA, Schenter GK (1995). J Phys Chem 99:6374
Assfeld X, Rivail J-L (1996). Chem Phys Lett 263:100
Bakowies D, Thiel W (1996). J Phys Chem 100:10580
Bakowies D, Thiel W (1996). J Comput Chem 17:87
Day PN, Jensen JH, Gordon MS, Webb SP, Stevens WJ, Krauss M, Garmer D, Basch H, Cohen D (1996). J Chem Phys 105:1968
Eichler U, Kölmel CM, Sauer J (1996). J Comput Chem 18:463
Eurenius KP, Chatfield DC, Brooks BR, Hodoscek M (1996). Int J Quantum Chem 60:1189
Gao (1996). J Rev Comput Chem 7:119
Kerdcharoen T, Liedl KR, Rode BM (1996). Chem Phys 211:313
Monard G, Loos M, Thery V, Baka K, Rivail J-L (1996). Int J Quantum Chem 58:153
Svensson M, Humbel S, Froese RDJ, Matsubara T, Sieber S, Morokuma K (1996). J Phys Chem 100:19357
Bersuker IB, Leong MK, Boggs JE, Pearlman RS (1997). Int J Quantum Chem 63:1051
Cummins PL, Gready JE (1997). J Comput Chem 18:1496
Gao J, Alhambra C (1997). J Chem Phys 107:1212
Sherwood P, De Vries AH, Collins SJ, Greatbanks SP, Burton NA, Vincent MA, Hillier IH, (1997). Faraday Discuss 106:79
Tongraar A, Liedl KR, Rode BM (1997). J Phys Chem A 101:6299
Antes I, Thiel W (1998). ACS Symp Ser 712:50
Bentzien J, Florian J, Glennon TM, Warshel A (1998). ACS Symp Ser 712:16
Bersuker IB, Leong MK, Boggs JE, Pearlman RS (1998). ACS Symp Ser 712:66
Burton NA, Harrison MJ, Hart JC, Hillier IH, Sheppard DW (1998). Faraday Discuss 110:463
Froese RDJ, Musaev DG, Morokuma K (1998). J Am Chem Soc 120:1581
Gao J, Amara P, Alhambra C, Field MJ (1998). J Phys Chem A 102:4714
Kaminski GA, Jorgensen WL (1998). J Phys Chem B 102:1787
Merz KM Jr (1998). ACS Symp Ser 712:2
Mordasini T, Thiel W (1998). Chimia 52:288
Sinclair PE, de Vries A, Sherwood P, Catlow CRA, van Santen RA (1998). J Chem Soc Faraday Trans 94:3401
Stefanovich EV, Truong TN (1998). ACS Symp Ser 712:92
Woo TK, Cavallo L, Ziegler T (1998). Theor Chem Acc 100:307
Antes I, Thiel W (1999). J Phys Chem A 103:9290
de Vries AH, Sherwood P, Collins SJ, Rigby AM, Rigutto M, Kramer GJ (1999). J Phys Chem B 103:6133
Dapprich S, Komiromi I, Byun KS, Morokuma K, Frisch MJ (1999). Theochem 461–462:1
Eichinger M, Tavan P, Hutter J, Parrinello M (1999). J Chem Phys 110:10452
Hillier IH (1999). THEOCHEM 463:45
Monard G, Merz KM Jr (1999). Acc Chem Res 32:904
Lyne PD, Hodoscek M, Karplus M (1999). J Phys Chem A 103:3462
Marini GW, Liedl KR, Rode BM (1999). J Phys Chem A 103:11387
Philipp DM, Friesner RA (1999). J Comput Chem 20:1468
Pitarch J, Pascual-Ahuir JL, Silla E, Tunon I, Ruiz-Lopez MF (1999). J Comput Chem 20:1401
Turner AJ, Moliner V, Williams IH (1999). Phys Chem Chem Phys 1:1323
Woo TK, Margl PM, Deng L, Cavallo L, Ziegler T (1999). ACS Symp Ser 721:173
Zhang Y, Lee T-S, Yang W (1999). J Chem Phys 110:46
Amara P, Field MJ, Alhambra C, Gao J (2000). Theor Chem Acc 104:336
Byun K, Gao J (2000). J Mol Graph Model 18:50
Derenzo SE, Klintenberg MK, Weber MJ (2000). J Chem Phys 112:2074
Field MJ, Albe M, Bret C, Martin FP-D, Thomas A (2000). J Comput Chem 21:1088
Gogonea V, Westerhoff LM, Merz KM Jr (2000). J Chem Phys 113:5604
Hall RJ, Hindle SA, Burton NA, Hillier IH (2000). J Comput Chem 21:1433
Kairys V, Jensen JH (2000). J Phys Chem A 104:6656
Moliner V, Williams IH (2000). Chem Commun 1843
Murphy RB, Philipp DM, Friesner RA (2000). J Comput Chem 21:1442
Murphy RB, Philipp DM, Friesner RA (2000). Chem Phys Lett 321:113
Reuter N, Dejaegere A, Maigret B, Karplus M (2000). J Phys Chem A 104:1720
Röthlisberger U, Carloni P, Doclo K, Parrinello M (2000). J Biol Inorg Chem 5:236
Sherwood P (2000). In: Grotendorst J (ed) Modern methods and algorithms of quantum chemistry. NIC-Directors: Princeton, vol 3, pp 285
Sierka M, Sauer J (2000). J Chem Phys 112:6983
Sushko PV, Shluger AL, Catlow CRA (2000). Surface Science 450:153
Vreven T, Morokuma K (2000). J Comput Chem 21:1419
Woo TK, Blöchl PE, Ziegler T (2000). Theochem 506:313
Cui Q, Elstner M, Kaxiras E, Frauenheim T, Karplus M (2001). J Phys Chem B 105:569
French SA, Sokol AA, Bromley ST, Catlow CRA, Rogers SC, King F, Sherwood P (2001). Angew Chem 113:4569
Khaliullin RZ, Bell AT, Kazansky VB (2001). J Phys Chem A 105:10454
Nasluzov VA, Rivanenkov VV, Gordienko AB, Neyman KM, Birkenheuer U, Rösch N (2001). J Chem Phy 115:8157
Nicoll RM, Hindle SA, MacKenzie G, Hillier IH, Burton NA (2001). Theor Chem Acc 106:105
Poteau R, Ortega I, Alary F, Solis AR, Barthelat JC, Daudey JP (2001). J Phys Chem A 105:198
Vreven T, Mennucci B, da Silva CO, Morokuma K, Tomasi J (2001). J Chem Phys 115:62
Worthington SE, Krauss M (2001). J Phys Chem B 105:7096
Batista ER, Friesner RA (2002). J Phys Chem B 106:8136
Colombo MC, Guidoni L, Laio A, Magistrato A, Maurer P, Piana S, Rohrig U, Spiegel K, Sulpizi M, VandeVondele J, Zumstein M, Röthlisberger U (2002). Chimia 56:13
Das D, Eurenius KP, Billings EM, Sherwood P, Chatfield DC, Hodoscek M, Brooks BR (2002). J Chem Phys 117:10534
DiLabio GA, Hurley MM, Christiansen PA (2002). J Chem Phys 116:9578
Ferré Nicolas, Assfeld X Rivail J-L (2002). J Comput Chem 23:610
Gao J, Truhlar DG, (2002). Annu Rev Phys Chem 53:467
Gogonea V (2002). Internet Electron J Mol Design 1:173
Hermida-Ramón JM, Karlström G, Lindh R (2002). J Phys Chem B 106:7115
Kerdcharoen T, Morokuma K (2002). Chem Phys Lett 355:257
Laio A, Vande Vondele J, Röthlisberger U (2002). J Chem Phys 116:6941
Lennartz C, Schaefer A, Terstegen F, Thiel W (2002). J Phys Chem B 106:1758
Morokuma K (2002). Phil Trans Roy Soc London, Ser A 360:1149
Rajamani R, Gao J (2002). J Comput Chem 23:96
Schöneboom JC, Lin H, Reuter N, Thiel W, Cohen S, Ogliaro F, Shaik S (2002). J Am Chem Soc 124:8142
Titmuss SJ, Cummins PL, Rendell AP, Bliznyuk AA, Gready JE (2002). J Comput Chem 23:1314
Truhlar DG, Gao J, Alhambra C, Garcia-Viloca M, Corchado J, Sanchez ML, Villa (2002). J Acc Chem Res 35:341
Amara P, Field MJ (2003). Theor Chem Acc 109:43
Devi-Kesavan LS, Garcia-Viloca M, Gao J (2003). Theor Chem Acc 109:133
Dinner AR, Lopez X, Karplus M (2003). Theor Chem Acc 109:118
Hu H, Elstner M, Hermans J (2003). Proteins 50:451
Kongsted J, Osted A, Mikkelsen KV, Christiansen O (2003). J Phys Chem A 107:2578
Li G, Zhang X, Cui Q (2003). J Phys Chem B 107:8643
Loferer MJ, Loeffler HH, Liedl KR (2003). J Comput Chem 24:1240
Molina PA, Sikorski RS, Jensen JH (2003). Theor Chem Acc 109:100
Mordasini T, Curioni A, Andreoni W (2003). J Biol Chem 278:4381
Sherwood P, de Vries AH, Guest MF, Schreckenbach G, Catlow CRA, French SA, Sokol AA, Bromley ST, Thiel W, Turner AJ, Billeter S, Terstegen F, Thiel S, Kendrick J, Rogers SC, Casci J, Watson M, King F, Karlsen E, Sjovoll M, Fahmi A, Schafer A, Lennartz C (2003). Theochem 632:1
Sulpizi M, Laio A, Vande Vondele J, Cattaneo A, Röthlisberger U, Carloni P (2003). Proteins 52:212
Swart M (2003). Int J Quantum Chem 91:177
Tresadern G, Faulder PF, Gleeson MP, Tai Z, MacKenzie G, NA, Hillier IH (2003). Theor Chem Acc 109:108
Vreven T, Morokuma K, Farkas O, Schlegel HB, Frisch MJ (2003). J Comput Chem 24:760
Vreven T, Morokuma K (2003). Theor Chem Acc 109:125
Yang W, Drueckhammer DG (2003). J Phys Chem B 107:5986
Herschend B, Baudin M, Hermansson K (2004). J Chem Phys 120:4939
Laio A, Gervasio FL, Vande Vondele J, Sulpizi M, Röthlisberger U (2004). J Phys Chem B 108:7963
Pu J, Gao J, Truhlar DG (2004). J Phys Chem A 108:632
Riccardi D, Li GH, Cui Q (2004). J Phys Chem B 108:6467
Pu J, Gao J, Truhlar DG (2004). J Phys Chem A 108:5454
Bludsky O, Silhan M, Nachtigall P (2005). J Phys Chem B (in press)
Gregersen BA, York DM (2005). J Phys Chem B 109:536
Lin H, Truhlar DG (2005). J Phys Chem A 109:3991
Nam K, Gao J, York DM (2005). J Chem Theory Comput 1:2
Pu J, Truhlar DG (2005). Chem Phys Chem (in press)
Wanko M, Hoffmann M, Strodel P, Koslowski A, Thiel W, Neese F, Frauenheim T, Elstner M (2005). J Phys Chem B 109:3606
Zhang Y (2005). J Chem Phys 122:024114
Politzer P, Truhlar DG ed. (1981). Chemical Applications of Atomic and Molecular Electrostatic Potentials Reactivity. Plenum, New York
Price SL, Stone AJ (1992). J Chem Soc Faraday Trans 88:1755
Koch U, Popelier PLA, Stone A (1995). J Chem Phys Lett 238:253
Matta CF, Bader RFW (2000). Proteins: Struct Func Genet 40:310
Minikis RM, Kairys V, Jensen JH (2001). J Phys Chem A 105:3829
Stillinger FH, David CW (1978). J Chem Phys 69:1473
Sprik M, Klein ML (1988). J Chem Phys 89:7556
Dick Jr BG, Overhauser AW (1958). Phy Rev 112:90
Van Belle D, Prevost M, Lippens G, Wodak SJ (1994). ACS Symp Ser 568:318
Kowall T, Foglia F, Helm L, Merbach AE (1995). J Am Chem Soc 117:3790
Banks JL, Kaminski GA, Zhou R, Mainz DT, Berne BJ, Friesner RA (1999). J Chem Phys 110:741
Martinez JM, Hernandez-Cobos J, Saint-Martin H, Pappalardo RR, Ortega-Blake I, Marcos ES (2000). J Chem Phys 112:2339
Rick SW, Stuart SJ (2002). Rev Comput Chem 18:89
Lamoureux G, MacKerell AD, Roux B (2003). J Chem Phys 119:5185
Ponder JW, Case DA (2003). Adv Protein Chem 66:27
Ren P, Ponder JW (2003). J Phys Chem B 107:5933
Kaminski GA, Stern HA, Berne BJ, Friesner RA (2004). J Phys Chem A 108:621
Patel S, Mackerell AD Jr, Brooks CL III (2004). J Comput Chem 25:1504
Rinaldi D, Rivail JL (1973). Theor Chim Acta 32:57
Storer JW, Giesen DJ, Hawkins GD, Lynch GC, Cramer CJ, Truhlar DG, Liotard DA (1994). ACS Symp Ser 568:24
Tomasi J (1994). ACS Symp Ser 1994:10
Cramer CJ, Truhlar Donald G (1996). Continuum solvation models. In: Tapia O, Bertran J (eds). Solvents effects and chemical reactivity. Kluwer, Dordrecht, pp 1
Bacalis NC, Kunz AB (1985). Phys Rev B 32:4857
Pascual J, Pettersson LGM (1997). Chem Phys Lett 270:351
Stefanovich EV, Truong TN (1998). J Phys Chem B 102:3018
Li J, Cramer CJ, Truhlar DG (2000). Int J Quantum Chem 77:264
Yagüe JI, Mohammed AM, Loeffler H, Rode BM, (2001). J Phys Chem A 105:7646
Brooks BR, Bruccoleri RE, Olafson BD, States DJ, Swaminathan S, Karplus M (1983). J Comput Chem 4:187
Humbel S, Sieber S, Morokuma K (1996). J Chem Phys 105:1959
Waszkowycz B, Hillier IH, Gensmantel N, Payling DW (1991). J Chem Soc Perkin Trans 2, 2025
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JJA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2003)Gaussian03 Gaussian, Inc: Pittsburgh PA
Besler BH, Merz KM Jr, Kollman PA (1990). J Comput Chem 11:431
Truhlar DG, Gordon MS (1990). Science 249:491
Morse PM (1929). Phy Rev 34:57
London FZ (1929). Elektrochemistry 35:552
Eyring H, Polanyi MZ (1931). Phys Chem B 12:279
Parr CA, Truhlar DG (1971). J Phys Chem 75:1844
Raff LM (1974). J Chem Phys 60:2220
Steckler R, Dykema KJ, Brown FB, Hancock GC, Truhlar DG, Valencich T (1987). J Chem Phys 87:7024
Jordan MJT, Gilbert RG (1995). J Chem Phys 102:5669
Espinosa-García J, Corchado JC (1996). J Chem Phys 105:3517
Espinosa-García J, Corchado JC (2000). J Chem Phys 112:5731
Espinosa-Garcia J, Rangel C, Navarrete M, Corchado JC (2004). J Chem Phys 121:5098
Navarrete M, Rangel C, Espinosa-Garcia J, Corchado JC (2005). J Chem Theory Comput 1:337
Rangel C, Espinosa-Garcia J (2005). J Chem Phys 122:134315
Rangel C, Navarrete M, Espinosa-Garcia J (2005). J Phys Chem A 109:1441
Brenner DW (1990). Phys Rev B 42:9458
Brenner DW (2000). Phys Stat Sol (b) 217:23
Brenner DW, Shenderova OA, Harrison JA, Stuart SJ, Ni B, SB (2002). J Phys: Condens Matter 14:782
Duin ACTv, Dasgupta S, Lorant F, Goddard WA (2001). J Phys Chem A 105:9396
Goddard WA III, Zhang Q, Uludogan M, Strachan A, Cagin T (2002). In: Cohen RE (eds). Fundamental physics of ferroelectrics 2002. American Institute of Physcis, Pasadena, , vol 626, pp 45
Duin ACTv, Strachan A, Stewman S, Zhang Q, Xu X, Goddard WA (2003). J Phys Chem A 107:3803
Cheung S, Deng W-Q, van Duin ACT, Goddard WA (2005). J Phys Chem A 109:851
Kim Y, Corchado JC, Villa J, Xing J, Truhlar DG (2000). J Chem Phys 112:2718
Albu TV, Corchado JC, Truhlar DG (2001). J Phys Chem A 105:8465
Truhlar DG (2002). J Phys Chem A 106:5048
Lin H, Pu JZ, Albu TV, Truhlar DG (2004). J Phys Chem A 108:4112
Kim KH, Kim Y (2004). J Chem Phys 120:623
Warshel A, Weiss RM (1980). J Am Chem Soc 102:6218
Lin H, Truhlar DG (in press)
Bayly CI, Cieplak P, Cornell WD, Kollman PA (1993). J Phys Chem 97:10269
Laio A, VandeVondele J, Rothlisberger U (2002). J Phys Chem B 106
Storer JW, Giesen DJ, Cramer CJ, Truhlar DG (1995). J Comput-Aid Mol Des 9:87
Li J, Zhu T, Cramer CJ, Truhlar DG (1998). J Phys Chem A 102:1820
Li J, Williams B, Cramer CJ, Truhlar DG (1999). J Chem Phys 110:724
Winget P, Thompson JD, Xidos JD, Cramer CJ, Truhlar DG (2002). J Phys Chem A 106:10707
Brom JM, Schmitz BJ, Thompson JD, Cramer CJ, Truhlar DG, (2003). J Phys Chem A 107:6483
Thompson JD, Cramer CJ, Truhlar DG (2003). J Comput Chem 24:1291
Kelly C, Cramer CJ, Truhlar Donald G (in press)
Mortier WJ, Ghosh SK, Shankar S (1986). J Am Chem Soc 108:4315
Rappé AK, Goddard WA (1991). J Phys Chem 95:3358
Kitao O, Ogawa T (2003). Mol Phys 101:3
Ogawa T, Kurita N, Sekino H, Kitao O, Tanaka S (2003). Chem Phys Lett 374:271
Ogawa T, Kurita N, Sekino H, Kitao O, Tanaka S (2004). Chem Phys Lett 397:382
Gogonea V, Merz KM Jr (2000). J Phys Chem B 104:2117
Ackland GJ, Finnis MW, Vitek V (1988). J Phys F: Met Phys 18:L153
Jasper AW, Schultz NE, Truhlar DG (2005). J Phys Chem B 109:3915
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Lin, H., Truhlar, D.G. QM/MM: what have we learned, where are we, and where do we go from here?. Theor Chem Acc 117, 185–199 (2007). https://doi.org/10.1007/s00214-006-0143-z
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DOI: https://doi.org/10.1007/s00214-006-0143-z