SCOPUS 정보 검색 플랫폼

Volumn 14, Issue 2, 2012, Pages 646-656

QM/MM simulation of liquid water with an adaptive quantum region

(8) Bernstein, Noam a Várnai, Csilla b Solt, Iván c Winfield, Steven A d Payne, Mike C d Simon, István c Fuxreiter, Mónika c Csányi, Gábor b

a NAVAL RESEARCH LABORATORY (United States)

b UNIVERSITY OF CAMBRIDGE (United Kingdom)

c INSTITUTE OF EXPERIMENTAL MEDICINE (Hungary)

d UNIVERSITY OF CAMBRIDGE (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CHLORIDE; ION; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY;

CHLORIDES; IONS; MODELS, MOLECULAR; QUANTUM THEORY; WATER;

EID: 83455203339 PISSN: 14639076 EISSN: None Source Type: Journal
DOI: 10.1039/c1cp22600b Document Type: Article

Times cited : (87)

References (43)

1
- 0017100947
- A. Warshel M. Levitt J. Mol. Biol. 1976 103 227 249
- (1976) J. Mol. Biol. , vol.103 , pp. 227-249
- Warshel, A.¹ Levitt, M.²

2
- 84986513644
- M. J. Field P. A. Bash M. Karplus J. Comput. Chem. 1990 11 700 733
- (1990) J. Comput. Chem. , vol.11 , pp. 700-733
- Field, M.J.¹ Bash, P.A.² Karplus, M.³

3
- 0345713551
- D. Bakowies W. Thiel J. Phys. Chem. 1996 100 10580 10594
- (1996) J. Phys. Chem. , vol.100 , pp. 10580-10594
- Bakowies, D.¹ Thiel, W.²

4
- 0001753666
- T. Mordasini W. Thiel Chimia 1998 52 288 291
- (1998) Chimia , vol.52 , pp. 288-291
- Mordasini, T.¹ Thiel, W.²

5
- 0032711930
- G. Monard K. Merz Acc. Chem. Res. 1999 32 904 911
- (1999) Acc. Chem. Res. , vol.32 , pp. 904-911
- Monard, G.¹ Merz, K.²

6
- 0036025446
- J. Gao D. Truhlar Annu. Rev. Phys. Chem. 2002 53 467 505
- (2002) Annu. Rev. Phys. Chem. , vol.53 , pp. 467-505
- Gao, J.¹ Truhlar, D.²

7
- 72749112569
- G. Merilainen V. Poikela P. Kursula R. K. Wierenga Biochemistry 2009 48 11011 11025
- (2009) Biochemistry , vol.48 , pp. 11011-11025
- Merilainen, G.¹ Poikela, V.² Kursula, P.³ Wierenga, R.K.⁴

8
- 0037465432
- X. Yang Y. Hu D. Yin M. Turner M. Wang R. Borchardt P. Howell K. Kuczera R. Schowen Biochemistry 2003 42 1900 1909
- (2003) Biochemistry , vol.42 , pp. 1900-1909
- Yang, X.¹ Hu, Y.² Yin, D.³ Turner, M.⁴ Wang, M.⁵ Borchardt, R.⁶ Howell, P.⁷ Kuczera, K.⁸ Schowen, R.⁹

9
- 0009662619
- T. Kerdcharoen K. Morokuma Chem. Phys. Lett. 2002 355 257 262
- (2002) Chem. Phys. Lett. , vol.355 , pp. 257-262
- Kerdcharoen, T.¹ Morokuma, K.²

10
- 33947392043
- A. Heyden H. Lin D. G. Truhlar J. Phys. Chem. B 2007 111 2231 2241
- (2007) J. Phys. Chem. B , vol.111 , pp. 2231-2241
- Heyden, A.¹ Lin, H.² Truhlar, D.G.³

11
- 73349125800
- R. E. Bulo B. Ensing J. Sikkema L. Visscher J. Chem. Theor. Comput. 2009 5 2212 2221
- (2009) J. Chem. Theor. Comput. , vol.5 , pp. 2212-2221
- Bulo, R.E.¹ Ensing, B.² Sikkema, J.³ Visscher, L.⁴

12
- 0030493185
- T. Kerdcharoen K. Liedl B. Rode Chem. Phys. 1996 211 313 323
- (1996) Chem. Phys. , vol.211 , pp. 313-323
- Kerdcharoen, T.¹ Liedl, K.² Rode, B.³

13
- 0035894454
- C. Schwenk H. Loeffler B. Rode J. Chem. Phys. 2001 115 10808 10813
- (2001) J. Chem. Phys. , vol.115 , pp. 10808-10813
- Schwenk, C.¹ Loeffler, H.² Rode, B.³

14
- 19744381314
- G. Csányi T. Albaret M. C. Payne A. D. Vita Phys. Rev. Lett. 2004 93 175503
- (2004) Phys. Rev. Lett. , vol.93 , pp. 175503
- Csányi, G.¹ Albaret, T.² Payne, M.C.³ Vita, A.D.⁴

15
- 63849327699
- N. Bernstein J. R. Kermode G. Cányi Rep. Prog. Phys. 2009 72 026501
- (2009) Rep. Prog. Phys. , vol.72 , pp. 026501
- Bernstein, N.¹ Kermode, J.R.² Cányi, G.³

16
- 66349096360
- I. Solt P. Kulhánek I. Simon S. Winfield M. C. Payne G. Csányi M. Fuxreiter J. Phys. Chem. B 2009 113 5728 5735
- (2009) J. Phys. Chem. B , vol.113 , pp. 5728-5735
- Solt, I.¹ Kulhánek, P.² Simon, I.³ Winfield, S.⁴ Payne, M.C.⁵ Csányi, G.⁶ Fuxreiter, M.⁷

17
- 21344433500
- G. Csányi T. Albaret G. Moras M. C. Payne A. D. Vita J. Phys.: Condens. Matter 2005 17 R691 R703
- (2005) J. Phys.: Condens. Matter , vol.17
- Csányi, G.¹ Albaret, T.² Moras, G.³ Payne, M.C.⁴ Vita, A.D.⁵

18
- 55249110015
- J. R. Kermode T. Albaret D. Sherman N. Bernstein P. Gumbsch M. C. Payne G. Csanyi A. D. Vita Nature 2008 455 1224 1228
- (2008) Nature , vol.455 , pp. 1224-1228
- Kermode, J.R.¹ Albaret, T.² Sherman, D.³ Bernstein, N.⁴ Gumbsch, P.⁵ Payne, M.C.⁶ Csanyi, G.⁷ Vita, A.D.⁸

19
- 0036778702
- L. Shilkrot W. Curtin R. Miller J. Mech. Phys. Solids 2002 50 2085 2106
- (2002) J. Mech. Phys. Solids , vol.50 , pp. 2085-2106
- Shilkrot, L.¹ Curtin, W.² Miller, R.³

20
- 33750590021
- B. Q. Luan S. Hyun J. F. Molinari N. Bernstein M. O. Robbins Phys. Rev. E: Stat. Phys., Plasmas, Fluids, Relat. Interdiscip. Top. 2006 74 046710
- (2006) Phys. Rev. E: Stat. Phys., Plasmas, Fluids, Relat. Interdiscip. Top. , vol.74 , pp. 046710
- Luan, B.Q.¹ Hyun, S.² Molinari, J.F.³ Bernstein, N.⁴ Robbins, M.O.⁵

21
- 0012576082
- John von Neumann Institute for Computing, Julich
- P. Sherwood, Hybrid Quantum Mechanics Molecular Mecahnics Approaches, John von Neumann Institute for Computing, Julich, 2000
- (2000) Hybrid Quantum Mechanics Molecular Mecahnics Approaches
- Sherwood, P.¹

22
- 0037156101
- A. Laio J. VandeVondele U. Rothlisberger J. Chem. Phys. 2002 116 6941 6947
- (2002) J. Chem. Phys. , vol.116 , pp. 6941-6947
- Laio, A.¹ Vandevondele, J.² Rothlisberger, U.³

23
- 33846359282
- T. Laino F. Mohamed A. Laio M. Parrinello J. Chem. Theor. Comput. 2006 2 1370 1378
- (2006) J. Chem. Theor. Comput. , vol.2 , pp. 1370-1378
- Laino, T.¹ Mohamed, F.² Laio, A.³ Parrinello, M.⁴

24
- 5444274109
- F. Gervasio A. Laio M. Iannuzzi M. Parrinello Chem.-Eur. J. 2004 10 4846 4852
- (2004) Chem.-Eur. J. , vol.10 , pp. 4846-4852
- Gervasio, F.¹ Laio, A.² Iannuzzi, M.³ Parrinello, M.⁴

25
- 70349484694
- F. Zipoli R. Car M. H. Cohen A. Selloni J. Phys. Chem. B 2009 113 13096 13106
- (2009) J. Phys. Chem. B , vol.113 , pp. 13096-13106
- Zipoli, F.¹ Car, R.² Cohen, M.H.³ Selloni, A.⁴

26
- 7444257941
- L. Walewski P. Bala M. Elstner T. Frauenheim B. Lesyng Chem. Phys. Lett. 2004 397 451 458
- (2004) Chem. Phys. Lett. , vol.397 , pp. 451-458
- Walewski, L.¹ Bala, P.² Elstner, M.³ Frauenheim, T.⁴ Lesyng, B.⁵

27
- 85051912703
- D. Xenides B. Randolf B. Rode J. Chem. Phys. 2005 122 147506
- (2005) J. Chem. Phys. , vol.122 , pp. 147506
- Xenides, D.¹ Randolf, B.² Rode, B.³

28
- 28844474240
- D. Xenides B. Randolf B. Rode J. Mol. Liq. 2006 123 61 67
- (2006) J. Mol. Liq. , vol.123 , pp. 61-67
- Xenides, D.¹ Randolf, B.² Rode, B.³

29
- 22944439420
- J. VandeVondele F. Mohamed M. Krack J. Hutter M. Sprik M. Parrinello J. Chem. Phys. 2005 122 014515
- (2005) J. Chem. Phys. , vol.122 , pp. 014515
- Vandevondele, J.¹ Mohamed, F.² Krack, M.³ Hutter, J.⁴ Sprik, M.⁵ Parrinello, M.⁶

30
- 33750559983
- S. Grimme J. Comput. Chem. 2006 27 1787 1799
- (2006) J. Comput. Chem. , vol.27 , pp. 1787-1799
- Grimme, S.¹

31
- 78751546212
- J. Wang G. Roman-Perez J. M. Soler E. Artacho M. V. Fernandez-Serra J. Chem. Phys. 2011 134 024516
- (2011) J. Chem. Phys. , vol.134 , pp. 024516
- Wang, J.¹ Roman-Perez, G.² Soler, J.M.³ Artacho, E.⁴ Fernandez-Serra, M.V.⁵

32
- 4243553426
- A. Becke Phys. Rev. A 1988 38 3098 3100
- (1988) Phys. Rev. A , vol.38 , pp. 3098-3100
- Becke, A.¹

33
- 0345491105
- C. Lee W. Yang R. Parr Phys. Rev. B: Condens. Matter 1988 37 785 789
- (1988) Phys. Rev. B: Condens. Matter , vol.37 , pp. 785-789
- Lee, C.¹ Yang, W.² Parr, R.³

34
- 0000160164
- S. Goedecker M. Teter J. Hutter Phys. Rev. B: Condens. Matter 1996 54 1703 1710
- (1996) Phys. Rev. B: Condens. Matter , vol.54 , pp. 1703-1710
- Goedecker, S.¹ Teter, M.² Hutter, J.³

35
- 15344345714
- J. VandeVondele M. Krack F. Mohamed M. Parrinello T. Chassaing J. Hutter Comput. Phys. Commun. 2005 167 103 128
- (2005) Comput. Phys. Commun. , vol.167 , pp. 103-128
- Vandevondele, J.¹ Krack, M.² Mohamed, F.³ Parrinello, M.⁴ Chassaing, T.⁵ Hutter, J.⁶

36
- 0041784950
- A. MacKerell D. Bashford M. Bellott R. Dunbrack J. Evanseck M. Field S. Fischer J. Gao H. Guo S. Ha D. Joseph-McCarthy L. Kuchnir K. Kuczera F. Lau C. Mattos S. Michnick T. Ngo D. Nguyen B. Prodhom W. Reiher B. Roux M. Schlenkrich J. Smith R. Stote J. Straub M. Watanabe J. Wiorkiewicz-Kuczera D. Yin M. Karplus J. Phys. Chem. B 1998 102 3586 3616
- (1998) J. Phys. Chem. B , vol.102 , pp. 3586-3616
- MacKerell, A.¹ Bashford, D.² Bellott, M.³ Dunbrack, R.⁴ Evanseck, J.⁵ Field, M.⁶ Fischer, S.⁷ Gao, J.⁸ Guo, H.⁹ Ha, S.¹⁰ Joseph-Mccarthy, D.¹¹ Kuchnir, L.¹² Kuczera, K.¹³ Lau, F.¹⁴ Mattos, C.¹⁵ Michnick, S.¹⁶ Ngo, T.¹⁷ Nguyen, D.¹⁸ Prodhom, B.¹⁹ Reiher, W.²⁰ more..

37
- 36749110571
- W. C. Swope H. C. Andersen P. H. Berens K. R. Wilson J. Chem. Phys. 1982 76 637 649
- (1982) J. Chem. Phys. , vol.76 , pp. 637-649
- Swope, W.C.¹ Andersen, H.C.² Berens, P.H.³ Wilson, K.R.⁴

38
- 33846086933
- G. Bussi D. Donadio M. Parrinello J. Chem. Phys. 2007 126 014101
- (2007) J. Chem. Phys. , vol.126 , pp. 014101
- Bussi, G.¹ Donadio, D.² Parrinello, M.³

39
- 83455194246
- S. A. Winfield, Ph.D. Thesis, 2009, pp. 1-202
- (2009) Ph.D. Thesis , pp. 1-202
- Winfield, S.A.¹

40
- 67349094280
- B. Leimkuhler E. Noorizadeh F. Theil J. Stat. Phys. 2009 135 261 277
- (2009) J. Stat. Phys. , vol.135 , pp. 261-277
- Leimkuhler, B.¹ Noorizadeh, E.² Theil, F.³

41
- 0001008708
- D. J. Tobias G. Martyna M. Klein J. Phys. Chem. 1993 97 12959 12966
- (1993) J. Phys. Chem. , vol.97 , pp. 12959-12966
- Tobias, D.J.¹ Martyna, G.² Klein, M.³

42
- 69549116877
- J. Schmidt J. Vandevondele I. F. W. Kuo D. Sebastiani J. I. Siepmann J. Hutter C. J. Mundy J. Phys. Chem. B 2009 113 11959 11964
- (2009) J. Phys. Chem. B , vol.113 , pp. 11959-11964
- Schmidt, J.¹ Vandevondele, J.² Kuo, I.F.W.³ Sebastiani, D.⁴ Siepmann, J.I.⁵ Hutter, J.⁶ Mundy, C.J.⁷

43
- 34547492825
- H. Hu Z. Lu M. Elstner J. Hermans W. Yang J. Phys. Chem. A 2007 111 5685 5691
- (2007) J. Phys. Chem. A , vol.111 , pp. 5685-5691
- Hu, H.¹ Lu, Z.² Elstner, M.³ Hermans, J.⁴ Yang, W.⁵

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.