SCOPUS 정보 검색 플랫폼

Physical Chemistry Chemical Physics

Volumn 12, Issue 45, 2010, Pages 14916-14929

Molecular dynamics simulations of structure and dynamics of organic molecular crystals

(4) Nemkevich, Alexandra a Bürgi, Hans Beat a,b,c Spackman, Mark A a Corry, Ben a

a UNIVERSITY OF WESTERN AUSTRALIA (Australia)

b UNIVERSITY OF BERN (Switzerland)

c UNIVERSITY OF ZURICH (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ALANINE; ALKANE; BENZENE; CYCLOHEXANE DERIVATIVE; DECANE; ISOPROPYLCYCLOHEXANE; NITROGEN; ORGANIC COMPOUND;

ARTICLE; CHEMISTRY; CONFORMATION; CRYSTALLIZATION; MOLECULAR DYNAMICS;

ALANINE; ALKANES; BENZENE; CRYSTALLIZATION; CYCLOHEXANES; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; NITROGEN; ORGANIC CHEMICALS;

EID: 78649729537 PISSN: 14639076 EISSN: None Source Type: Journal
DOI: 10.1039/c0cp01409e Document Type: Article

Times cited : (56)

References (60)

1
- 0023140814
- A. T. Brunger J. Kuriyan M. Karplus Science 1987 235 458 460
- (1987) Science , vol.235 , pp. 458-460
- Brunger, A.T.¹ Kuriyan, J.² Karplus, M.³

2
- 0000246042
- A. T. Brunger Annu. Rev. Phys. Chem. 1991 42 197 223
- (1991) Annu. Rev. Phys. Chem. , vol.42 , pp. 197-223
- Brunger, A.T.¹

3
- 0036280741
- A. T. Brunger P. D. Adams Acc. Chem. Res. 2002 35 404 412
- (2002) Acc. Chem. Res. , vol.35 , pp. 404-412
- Brunger, A.T.¹ Adams, P.D.²

4
- 70350337899
- J. Kua R. C. Daly K. M. Tomlin A. C. T. van Duin T. B. Brill R. W. Beal A. L. Rheingold J. Phys. Chem. A 2009 113 11443 11453
- (2009) J. Phys. Chem. A , vol.113 , pp. 11443-11453
- Kua, J.¹ Daly, R.C.² Tomlin, K.M.³ Van Duin, A.C.T.⁴ Brill, T.B.⁵ Beal, R.W.⁶ Rheingold, A.L.⁷

5
- 13644269514
- S. Piana J. D. Gale J. Am. Chem. Soc. 2005 127 1975 1982
- (2005) J. Am. Chem. Soc. , vol.127 , pp. 1975-1982
- Piana, S.¹ Gale, J.D.²

6
- 0030985827
- A. Gavezzotti G. Filippini J. Kroon B. P. van Eijck P. Klewinghaus Chem.-Eur. J. 1997 3 893 899
- (1997) Chem.-Eur. J. , vol.3 , pp. 893-899
- Gavezzotti, A.¹ Filippini, G.² Kroon, J.³ Van Eijck, B.P.⁴ Klewinghaus, P.⁵

7
- 34447533735
- Oxford University Press Inc., New York
- A. Gavezzotti, Molecular aggregation, structure analysis and molecular simulation of crystals and liquids, Oxford University Press Inc., New York, 2007, p. 273
- (2007) Molecular Aggregation, Structure Analysis and Molecular Simulation of Crystals and Liquids , pp. 273
- Gavezzotti, A.¹

8
- 0034327038
- A. Gavezzotti J. Am. Chem. Soc. 2000 122 10724 10725
- (2000) J. Am. Chem. Soc. , vol.122 , pp. 10724-10725
- Gavezzotti, A.¹

9
- 0001598152
- J. van Eerden S. Harkema D. Feil Acta Crystallogr., Sect. B: Struct. Sci. 1990 46 222 229
- (1990) Acta Crystallogr., Sect. B: Struct. Sci. , vol.46 , pp. 222-229
- Van Eerden, J.¹ Harkema, S.² Feil, D.³

10
- 34249061686
- N. M. Glykos Acta Crystallographica Section D 2007 63 705 713
- (2007) Acta Crystallographica Section D , vol.63 , pp. 705-713
- Glykos, N.M.¹

11
- 35448995196
- A. M. Reilly D. A. Wann C. A. Morrison D. W. H. Rankin Chem. Phys. Lett. 2007 448 61 64
- (2007) Chem. Phys. Lett. , vol.448 , pp. 61-64
- Reilly, A.M.¹ Wann, D.A.² Morrison, C.A.³ Rankin, D.W.H.⁴

12
- 33846512402
- M. Rueda C. Ferrer-Costa T. Meyer A. Perez J. Camps A. Hospital J. L. Gelpi M. Orozco Proc. Natl. Acad. Sci. U. S. A. 2007 104 796 801
- (2007) Proc. Natl. Acad. Sci. U. S. A. , vol.104 , pp. 796-801
- Rueda, M.¹ Ferrer-Costa, C.² Meyer, T.³ Perez, A.⁴ Camps, J.⁵ Hospital, A.⁶ Gelpi, J.L.⁷ Orozco, M.⁸

13
- 0034318487
- D. C. Chatfield S. E. Wong J. Phys. Chem. B 2000 104 11342 11348
- (2000) J. Phys. Chem. B , vol.104 , pp. 11342-11348
- Chatfield, D.C.¹ Wong, S.E.²

14
- 0037833491
- D. C. Chatfield A. Augsten C. D'Cunha S. E. Wong J. Comput. Chem. 2003 24 1052 1058
- (2003) J. Comput. Chem. , vol.24 , pp. 1052-1058
- Chatfield, D.C.¹ Augsten, A.² D'Cunha, C.³ Wong, S.E.⁴

15
- 64549152877
- B. Dittrich J. E. Warren F. P. A. Fabbiani W. Morgenroth B. Corry Phys. Chem. Chem. Phys. 2009 11 2601 2609
- (2009) Phys. Chem. Chem. Phys. , vol.11 , pp. 2601-2609
- Dittrich, B.¹ Warren, J.E.² Fabbiani, F.P.A.³ Morgenroth, W.⁴ Corry, B.⁵

16
- 0002402076
- G. A. Jeffrey J. R. Ruble R. K. McMullan J. A. Pople Proc. R. Soc. London, Ser. A 1987 414 47 57
- (1987) Proc. R. Soc. London, Ser. A , vol.414 , pp. 47-57
- Jeffrey, G.A.¹ Ruble, J.R.² McMullan, R.K.³ Pople, J.A.⁴

17
- 0002089940
- G. E. Bacon N. A. Curry S. A. Wilson Proc. R. Soc. London, Ser. A 1964 279 98 110
- (1964) Proc. R. Soc. London, Ser. A , vol.279 , pp. 98-110
- Bacon, G.E.¹ Curry, N.A.² Wilson, S.A.³

18
- 78649741501
- D. R. Allan P. A. McGregor L. J. McLachlan S. Parsons C. R. Pulham Acta Crystallogr., Sect. E: Struct. Rep. Online 2002 58 o652 O655
- (2002) Acta Crystallogr., Sect. E: Struct. Rep. Online , vol.58
- Allan, D.R.¹ McGregor, P.A.² McLachlan, L.J.³ Parsons, S.⁴ Pulham, C.R.⁵

19
- 1242279255
- A. D. Bond J. E. Davies Acta Crystallogr., Sect. E: Struct. Rep. Online 2002 58 o196 o197
- (2002) Acta Crystallogr., Sect. E: Struct. Rep. Online , vol.58
- Bond, A.D.¹ Davies, J.E.²

20
- 0000823903
- R. K. McMullan J. Epstein J. R. Ruble B. M. Craven Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 1979 35 688 691
- (1979) Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. , vol.35 , pp. 688-691
- McMullan, R.K.¹ Epstein, J.² Ruble, J.R.³ Craven, B.M.⁴

21
- 0001629688
- J. Epstein J. R. Ruble B. M. Craven Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 1982 38 140 149
- (1982) Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. , vol.38 , pp. 140-149
- Epstein, J.¹ Ruble, J.R.² Craven, B.M.³

22
- 0034599007
- V. R. Thalladi R. Boese H. C. Weiss Angew. Chem., Int. Ed. 2000 39 918 922
- (2000) Angew. Chem., Int. Ed. , vol.39 , pp. 918-922
- Thalladi, V.R.¹ Boese, R.² Weiss, H.C.³

23
- 0031273329
- R. Gotthardt J. H. Fuhrhop J. Buschmann P. Luger Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 1997 53 1715 1717
- (1997) Acta Crystallogr., Sect. C: Cryst. Struct. Commun. , vol.53 , pp. 1715-1717
- Gotthardt, R.¹ Fuhrhop, J.H.² Buschmann, J.³ Luger, P.⁴

24
- 27344439376
- C. C. Wilson D. Myles M. Ghosh L. N. Johnson W. G. Wang New J. Chem. 2005 29 1318 1322
- (2005) New J. Chem. , vol.29 , pp. 1318-1322
- Wilson, C.C.¹ Myles, D.² Ghosh, M.³ Johnson, L.N.⁴ Wang, W.G.⁵

25
- 0030192438
- G. S. Padiyar T. P. Seshadri Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 1996 52 1693 1695
- (1996) Acta Crystallogr., Sect. C: Cryst. Struct. Commun. , vol.52 , pp. 1693-1695
- Padiyar, G.S.¹ Seshadri, T.P.²

26
- 2942532422
- J. M. Wang R. M. Wolf J. W. Caldwell P. A. Kollman D. A. Case J. Comput. Chem. 2004 25 1157 1174
- (2004) J. Comput. Chem. , vol.25 , pp. 1157-1174
- Wang, J.M.¹ Wolf, R.M.² Caldwell, J.W.³ Kollman, P.A.⁴ Case, D.A.⁵

27
- 0041784950
- A. D. MacKerell D. Bashford M. Bellott R. L. Dunbrack J. D. Evanseck M. J. Field S. Fischer J. Gao H. Guo S. Ha D. Joseph-McCarthy L. Kuchnir K. Kuczera F. T. K. Lau C. Mattos S. Michnick T. Ngo D. T. Nguyen B. Prodhom W. E. 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.D.¹ Bashford, D.² Bellott, M.³ Dunbrack, R.L.⁴ Evanseck, J.D.⁵ Field, M.J.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.T.K.¹⁴ Mattos, C.¹⁵ Michnick, S.¹⁶ Ngo, T.¹⁷ Nguyen, D.T.¹⁸ Prodhom, B.¹⁹ Reiher, W.E.²⁰ more..

28
- 33645941402
- W. L. Jorgensen J. Tirado-Rives J. Am. Chem. Soc. 1988 110 1657 1666
- (1988) J. Am. Chem. Soc. , vol.110 , pp. 1657-1666
- Jorgensen, W.L.¹ Tirado-Rives, J.²

29
- 0024821263
- N. L. Allinger Y. H. Yuh J. H. Lii J. Am. Chem. Soc. 1989 111 8551 8566
- (1989) J. Am. Chem. Soc. , vol.111 , pp. 8551-8566
- Allinger, N.L.¹ Yuh, Y.H.² Lii, J.H.³

30
- 0024843595
- J. H. Lii N. L. Allinger J. Am. Chem. Soc. 1989 111 8566 8575
- (1989) J. Am. Chem. Soc. , vol.111 , pp. 8566-8575
- Lii, J.H.¹ Allinger, N.L.²

31
- 0024804228
- J. H. Lii N. L. Allinger J. Am. Chem. Soc. 1989 111 8576 8582
- (1989) J. Am. Chem. Soc. , vol.111 , pp. 8576-8582
- Lii, J.H.¹ Allinger, N.L.²

32
- 57449084913
- X. Gu L. Zhang X. Gong W. M. Lau Z. F. Liu J. Phys. Chem. B 2008 112 14851 14856
- (2008) J. Phys. Chem. B , vol.112 , pp. 14851-14856
- Gu, X.¹ Zhang, L.² Gong, X.³ Lau, W.M.⁴ Liu, Z.F.⁵

33
- 0042415783
- L. Kale R. Skeel M. Bhandarkar R. Brunner A. Gursoy N. Krawetz J. Phillips A. Shinozaki K. Varadarajan K. Schulten J. Comput. Phys. 1999 151 283 312
- (1999) J. Comput. Phys. , vol.151 , pp. 283-312
- Kale, L.¹ Skeel, R.² Bhandarkar, M.³ Brunner, R.⁴ Gursoy, A.⁵ Krawetz, N.⁶ Phillips, J.⁷ Shinozaki, A.⁸ Varadarajan, K.⁹ Schulten, K.¹⁰

34
- 0003684555
- J. Ponder, Tinker-Software Tools for Molecular Design; http://dasher.wustl.edu/tinker/
- Tinker-Software Tools for Molecular Design;
- Ponder, J.¹

35
- 0029878720
- W. Humphrey A. Dalke K. Schulten J. Mol. Graphics 1996 14 33 38
- (1996) J. Mol. Graphics , vol.14 , pp. 33-38
- Humphrey, W.¹ Dalke, A.² Schulten, K.³

36
- 69349100797
- M. Bonomi D. Branduardi G. Bussi C. Camilloni D. Provasi P. Raiteri D. Donadio F. Marinelli F. Pietrucci R. A. Broglia M. Parrinello Comput. Phys. Commun. 2009 180 1961 1972
- (2009) Comput. Phys. Commun. , vol.180 , pp. 1961-1972
- Bonomi, M.¹ Branduardi, D.² Bussi, G.³ Camilloni, C.⁴ Provasi, D.⁵ Raiteri, P.⁶ Donadio, D.⁷ Marinelli, F.⁸ Pietrucci, F.⁹ Broglia, R.A.¹⁰ Parrinello, M.¹¹

37
- 84986497803
- S. Kumar J. Rosenberg D. Bouzida R. Swendsen P. Kollman J. Comput. Chem. 1995 16 1339 1350
- (1995) J. Comput. Chem. , vol.16 , pp. 1339-1350
- Kumar, S.¹ Rosenberg, J.² Bouzida, D.³ Swendsen, R.⁴ Kollman, P.⁵

38
- 0029633155
- B. Roux Comput. Phys. Commun. 1995 91 275 282
- (1995) Comput. Phys. Commun. , vol.91 , pp. 275-282
- Roux, B.¹

39
- 70349864424
- A. Grossfield An implementation of WHAM: the Weighted Histogram Analysis Method
- An Implementation of WHAM: The Weighted Histogram Analysis Method
- Grossfield, A.¹

40
- 65949123123
- S. L. Price B. Patel P. Prithanani-Jethani A. Torrisi ACA Transactions 2004 39 2 13
- (2004) ACA Transactions , vol.39 , pp. 2-13
- Price, S.L.¹ Patel, B.² Prithanani-Jethani, P.³ Torrisi, A.⁴

41
- 0000053637
- R. A. Bonham L. S. Bartell D. A. Kohl J. Am. Chem. Soc. 1959 81 4765 4769
- (1959) J. Am. Chem. Soc. , vol.81 , pp. 4765-4769
- Bonham, R.A.¹ Bartell, L.S.² Kohl, D.A.³

42
- 0037735232
- H. B. Burgi S. C. Capelli Helv. Chim. Acta 2003 86 1625 1640
- (2003) Helv. Chim. Acta , vol.86 , pp. 1625-1640
- Burgi, H.B.¹ Capelli, S.C.²

43
- 0037008628
- H. B. Burgi S. C. Capelli A. E. Goeta J. A. K. Howard M. A. Spackman D. S. Yufit Chem.-Eur. J. 2002 8 3512 3521
- (2002) Chem.-Eur. J. , vol.8 , pp. 3512-3521
- Burgi, H.B.¹ Capelli, S.C.² Goeta, A.E.³ Howard, J.A.K.⁴ Spackman, M.A.⁵ Yufit, D.S.⁶

44
- 0003128571
- E. G. Cox D. W. J. Cruickshank J. A. S. Smith Proc. R. Soc. London, Ser. A 1958 247 1 21
- (1958) Proc. R. Soc. London, Ser. A , vol.247 , pp. 1-21
- Cox, E.G.¹ Cruickshank, D.W.J.² Smith, J.A.S.³

45
- 0000606399
- E. R. Andrew R. G. Eades Proc. R. Soc. London, Ser. A 1953 218 537 552
- (1953) Proc. R. Soc. London, Ser. A , vol.218 , pp. 537-552
- Andrew, E.R.¹ Eades, R.G.²

46
- 0009902173
- P. A. Beckmann L. Happersett A. V. Herzog W. M. Tong J. Chem. Phys. 1991 95 828 835
- (1991) J. Chem. Phys. , vol.95 , pp. 828-835
- Beckmann, P.A.¹ Happersett, L.² Herzog, A.V.³ Tong, W.M.⁴

47
- 0000975840
- A. M. I. Ahmed R. G. Eades J. Chem. Soc., Faraday Trans. 2 1972 68 1337
- (1972) J. Chem. Soc., Faraday Trans. 2 , vol.68 , pp. 1337
- Ahmed, A.M.I.¹ Eades, R.G.²

48
- 27744553876
- L. Latanowicz Concepts Magn. Reson. 2005 27a 38 53
- (2005) Concepts Magn. Reson. , vol.27 , pp. 38-53
- Latanowicz, L.¹

49
- 4243281059
- P. Schiebel R. J. Papoular W. Paulus H. Zimmermann A. Detken U. Haeberlen W. Prandl Phys. Rev. Lett. 1999 83 975 978
- (1999) Phys. Rev. Lett. , vol.83 , pp. 975-978
- Schiebel, P.¹ Papoular, R.J.² Paulus, W.³ Zimmermann, H.⁴ Detken, A.⁵ Haeberlen, U.⁶ Prandl, W.⁷

50
- 33845551778
- L. S. Batchelder C. H. Niu D. A. Torchia J. Am. Chem. Soc. 1983 105 2228 2231
- (1983) J. Am. Chem. Soc. , vol.105 , pp. 2228-2231
- Batchelder, L.S.¹ Niu, C.H.² Torchia, D.A.³

51
- 0001667947
- N. W. Larsen E. L. Hansen F. M. Nicolaisen Chem. Phys. Lett. 1976 43 584 586
- (1976) Chem. Phys. Lett. , vol.43 , pp. 584-586
- Larsen, N.W.¹ Hansen, E.L.² Nicolaisen, F.M.³

52
- 49149146104
- G. Fronza R. Mondelli F. Lelj E. W. Randall C. A. Vveracini Journal of Magnetic Resonance 1980 37 275 284
- (1980) Journal of Magnetic Resonance , vol.37 , pp. 275-284
- Fronza, G.¹ Mondelli, R.² Lelj, F.³ Randall, E.W.⁴ Vveracini, C.A.⁵

53
- 0010258731
- M. A. Palafox Spectrosc. Lett. 1997 30 1495 1514
- (1997) Spectrosc. Lett. , vol.30 , pp. 1495-1514
- Palafox, M.A.¹

54
- 0001811698
- R. Kitamaru F. Horii M. Nakagawa K. Takamizawa Y. Urabe Y. Ogawa J. Mol. Struct. 1995 355 95 104
- (1995) J. Mol. Struct. , vol.355 , pp. 95-104
- Kitamaru, R.¹ Horii, F.² Nakagawa, M.³ Takamizawa, K.⁴ Urabe, Y.⁵ Ogawa, Y.⁶

55
- 78649740617
- W. E. Sanford R. K. Boyd Can. J. Chem. 1976 54 2773 2782
- (1976) Can. J. Chem. , vol.54 , pp. 2773-2782
- Sanford, W.E.¹ Boyd, R.K.²

56
- 0021765655
- M. Keniry A. Kintanar R. Smith H. Gutowsky E. Oldfield Biochemistry 1984 23 288 298
- (1984) Biochemistry , vol.23 , pp. 288-298
- Keniry, M.¹ Kintanar, A.² Smith, R.³ Gutowsky, H.⁴ Oldfield, E.⁵

57
- 77749298172
- J. W. Ponder C. Wu P. Ren V. S. Pande J. D. Chodera M. J. Schnieders I. Haque D. L. Mobley D. S. Lambrecht R. A. DiStasio, Jr. M. Head-Gordon G. N. I. Clark M. E. Johnson T. Head-Gordon J. Phys. Chem. B 2010 114 2549 2564
- (2010) J. Phys. Chem. B , vol.114 , pp. 2549-2564
- Ponder, J.W.¹ Wu, C.² Ren, P.³ Pande, V.S.⁴ Chodera, J.D.⁵ Schnieders, M.J.⁶ Haque, I.⁷ Mobley, D.L.⁸ Lambrecht, D.S.⁹ Distasio, Jr.R.A.¹⁰ Head-Gordon, M.¹¹ Clark, G.N.I.¹² Johnson, M.E.¹³ Head-Gordon, T.¹⁴

58
- 47149099038
- R. Dovesi V. Saunders R. Roetti R. Orlando C. M. Zicovich-Wilson F. Pascale B. Civalleri K. Doll N. M. Harrison I. J. Bush D. P. M. Llunell CRYSTAL06
- CRYSTAL06
- Dovesi, R.¹ Saunders, V.² Roetti, R.³ Orlando, R.⁴ Zicovich-Wilson, C.M.⁵ Pascale, F.⁶ Civalleri, B.⁷ Doll, K.⁸ Harrison, N.M.⁹ Bush, I.J.¹⁰ Llunell, M.¹¹

59
- 4243606192
- R. Car M. Parrinello Phys. Rev. Lett. 1985 55 2471 2474
- (1985) Phys. Rev. Lett. , vol.55 , pp. 2471-2474
- Car, R.¹ Parrinello, M.²

60
- 0003495236
- McGraw-Hill, New York
- R. P. Feynman and A. R. Hibbs, Quantum Mechanics and Path Integrals, McGraw-Hill, New York, 1965
- (1965) Quantum Mechanics and Path Integrals
- Feynman, R.P.¹ Hibbs, A.R.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.