SCOPUS 정보 검색 플랫폼

International Journal of Quantum Chemistry

Volumn 84, Issue 5, 2001, Pages 559-564

A QM/MM/continuum model for computations in solution: Comparison with QM/MM molecular dynamics simulations

(3) Chalmet, S a Rinaldi, D a Ruiz Lopez M F a

a NANCY UNIVERSITÉ (France)

Author keywords

Continuum model; Molecular dynamics; Quantum mechanics molecular mechanics; Solvent effects; Water

Indexed keywords

COMPUTER SIMULATION; CONTINUUM MECHANICS; DIELECTRIC LIQUIDS; FREE ENERGY; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; SOLUTIONS; SOLVENTS; STATISTICAL METHODS;

CHARGE DISTRIBUTIONS;

QUANTUM THEORY;

EID: 0035884053 PISSN: 00207608 EISSN: None Source Type: Journal
DOI: 10.1002/qua.1410 Document Type: Conference Paper

Times cited : (36)

References (43)

1
- 11744256643
- (1994) Chem Rev , vol.94 , pp. 2027
- Tomasi, J.¹ Persico, M.²

2
- 0001737882
- Leszczynski, J., Ed.; Word Scientific: New York
- (1995) Computational Chemistry, Review of Current Trends , pp. 139-174
- Rivail, J.L.¹ Rinaldi, D.²

3
- 0002522655
- Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH: New York
- (1995) Reviews in Computational Chemistry , vol.6 , pp. 1
- Cramer, C.J.¹ Truhlar, D.G.²

4
- 84961981091
- (1999) Chem Rev , vol.99 , pp. 2161
- Cramer, C.J.¹ Truhlar, D.G.²

5
- 0003580895
- submitted
- Orozco, M.¹ Luque, F.J.²

6
- 84961981091
- (1999) Chem Rev , vol.99 , pp. 2161
- Cramer, C.J.¹ Truhlar, D.G.²

7
- 0000418831
- (1992) Theoret Chim Acta , vol.84 , pp. 181
- Bertrán, J.¹ Ruiz-López, M.F.² Rinaldi, D.³ Rivail, J.L.⁴

8
- 0017100947
- (1976) J Mol Biol , vol.103 , pp. 227
- Warshel, A.¹ Levitt, M.²

9
- 84986513644
- (1990) J Comput Chem , vol.11 , pp. 700
- Field, M.J.¹ Bash, P.A.² Karplus, M.³

10
- 33845283509
- (1987) J Am Chem Soc , vol.109 , pp. 8092
- Field, M.J.¹ Bash, P.A.² Karplus, M.³

11
- 84962367344
- Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH Publishers Inc.: New York
- (1996) Reviews in Computational Chemistry , vol.7 , pp. 119-185
- Gao, J.¹

12
- 0001135663
- Schleyer, P. v. R., Ed.; Wiley: New York
- (1998) Encyclopedia of Computational Chemistry , vol.1 , pp. 437-448
- Ruiz-López, M.F.¹ Rivail, J.L.²

13
- 0000519270
- Schleyer, P. v. R., Ed.; Wiley: New York
- (1998) Encyclopedia of Computational Chemistry , vol.1 , pp. 431-437
- Field, M.J.¹

14
- 0000280753
- (1997) J Chem Phys , vol.106 , pp. 6470
- Moriarty, N.W.¹ Karlström, G.²

15
- 0003461132
- Wiley: New York
- (1991) Computer Modeling of Chemical Reactions in Enzymes and Solutions
- Warshel, A.¹

16
- 0000671518
- (1997) J Phys Chem , vol.101 , pp. 4458
- Sham, Y.Y.¹ Chu, Z.T.² Warshel, A.³

17
- 0041853285
- Combined quantum mechanical and molecular mechanical methods
- Gao, J.; Thompson, M. A., Eds.; Washington, DC
- (1998) ACS Symposium Series , vol.712
- Van Duijnen, P.T.¹ Swart, M.² Grozema, F.³

18
- 0038816910
- (2000) J Comput Chem , vol.21 , pp. 705
- Sánchez, M.L.¹ Martín, M.E.² Aguilar, M.A.³ Olivares del Valle, F.J.⁴

19
- 0031189219
- (1997) J Chem Phys , vol.107 , pp. 1212
- Gao, J.¹ Alhambra, C.²

20
- 23844446741
- (1976) Chem Phys , vol.18 , pp. 233
- Rivail, J.L.¹ Rinaldi, D.²

21
- 84962407156
- (1983) J Chem Phys , vol.78 , pp. 834
- Rinaldi, D.¹ Ruiz-López, M.F.² Rivail, J.L.³

22
- 0000506936
- (1994) J Phys Chem , vol.98 , pp. 5034
- Dillet, V.¹ Rinaldi, D.² Rivail, J.L.³

23
- 84962469667
- (1994) Chem Phys Lett , vol.221 , pp. 109
- Ruiz-López, M.F.¹ Bohr, F.² Martins-Costa, M.T.C.³ Rinaldi, D.⁴

24
- 0000244735
- (1990) Chem Phys Lett , vol.169 , pp. 387
- St-Amant, A.¹ Salahub, D.R.²

25
- 0001382594
- (1995) Chem Phys Lett , vol.241 , pp. 450
- Tuñón, I.¹ Martins-Costa, M.T.C.² Millot, C.³ Ruiz-López, M.F.⁴

26
- 0006055947
- (1995) J Mol Mod , vol.1 , pp. 196
- Tuñón, I.¹ Martins-Costa, M.T.C.² Millot, C.³ Ruiz-López, M.F.⁴

27
- 84986483890
- (1992) J Comput Chem , vol.13 , pp. 675
- Rinaldi, D.¹ Rivail, J.L.² Rguini, N.³

28
- 4243553426
- (1988) Phys Rev A , vol.38 , pp. 3098
- Becke, A.D.¹

29
- 5944261746
- (1986) Phys Rev B , vol.33 , pp. 8822
- Perdew, P.¹

30
- 4043083704
- (1986) Phys Rev B , vol.34 , pp. 7406
- Perdew, P.¹

31
- 0004016501
- (1983) J Chem Phys , vol.79 , pp. 926-935
- Jorgensen, W.L.¹ Chandrashekar, J.² Madura, J.D.³ Impey, R.W.⁴ Klein, M.L.⁵

32
- 0003499904
- to appear
- Martín, M.E.¹ Chalmet, S.² Aguilar, M.A.³ Ruiz-López, M.F.⁴

33
- 84986512474
- (1983) J Comput Chem , vol.4 , pp. 187
- Brooks, B.R.¹ Burccoleri, R.E.² Olafson, B.D.³ States, D.J.⁴ Swaminathan, S.⁵ Karplus, M.⁶

34
- 4444340929
- Experimental data for water are from, (gas phase geometry)
- (1965) J Chem Phys , vol.24 , pp. 1139
- Benedict, W.C.¹ Gailar, N.² Plyler, E.K.³

35
- 0002967504
- liquid phase geometry
- (1991) Mol Phys , vol.73 , pp. 74
- Ichikawa, K.¹ Kameda, Y.² Yamaguchi, T.³ Wakita, H.⁴

36
- 36849096816
- gas phase dipole moment
- (1973) J Chem Phys , vol.59 , pp. 2254
- Clough, S.A.¹ Beers, Y.² Klein, G.P.³ Rothman, L.S.⁴

37
- 0000404501
- (1966) Proc Roy Soc London A , vol.291 , pp. 445
- Coulson, C.A.¹ Eisenberg, D.²

38
- 0000921674
- dipole moment in ice
- (1978) Chem Phys Lett , vol.53 , pp. 449
- Whalley, E.¹

39
- 46149133757
- radial distribution function in liquid water
- (1986) Chem Phys , vol.107 , pp. 47
- Soper, A.K.¹ Phillips, M.G.²

40
- 0031028733
- (1997) Science , vol.275 , pp. 814-817
- Gregory, J.K.¹ Clary, D.C.² Liu, K.³ Brown, M.G.⁴ Saykally, R.J.⁵

41
- 0142057630
- (1999) J Chem Phys , vol.111 , pp. 3572-3580
- Silvestrelli, P.L.¹ Parrinello, M.²

42
- 4243843737
- (2000) Chem Phys Lett , vol.329 , pp. 134
- Chalmet, S.¹ Ruiz-López, M.F.²

43
- 4143062484
- (1997) J Chem Phys , vol.106 , pp. 3643
- Strnad, M.¹ Martins-Costa, M.T.C.² Millot, C.³ Tuñón, I.⁴ Ruiz-López, M.F.⁵ Rivail, J.L.⁶

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.