SCOPUS 정보 검색 플랫폼

Journal of Computer-Aided Molecular Design

Volumn 25, Issue 4, 2011, Pages 295-316

Understanding molecular structure from molecular mechanics

(1) Allinger, Norman L a

a UNIVERSITY OF GEORGIA (United States)

Author keywords

MM4 force field; Molecular mechanics; Molecular structure; Valence bond theory

Indexed keywords

MOLECULAR MECHANICS;

BASIC THEORY; BOND STRUCTURES; ELECTRONIC EFFECTS; FORCEFIELDS; MM4 FORCE FIELD; PHYSICAL ORGANIC CHEMISTRY; VALENCE BOND THEORY; VALENCE BONDS;

MOLECULAR STRUCTURE;

CELLOBIOSE; CYCLOHEXANONE DERIVATIVE; HALOKETONE;

ANOMERIC EFFECT; CHEMICAL BOND; CHEMICAL PHENOMENA; CHEMICAL STRUCTURE; CONJUGATION; ELECTRONEGATIVITY; LEARNING ALGORITHM; MEMBRANE POTENTIAL; MOLECULAR MECHANICS; MOLECULAR MODEL; ORGANIC CHEMISTRY; PRIORITY JOURNAL; PROCESS DEVELOPMENT; QUANTITATIVE ANALYSIS; QUANTUM MECHANICS; REVIEW; SPECTROSCOPY; STRUCTURE ANALYSIS; SURFACE PROPERTY; THERMODYNAMICS;

EID: 79956204639 PISSN: 0920654X EISSN: 15734951 Source Type: Journal
DOI: 10.1007/s10822-011-9422-4 Document Type: Review

Times cited : (18)

References (48)

1
- 79956191958
- Fraser G (ed) Cambridge University Press, Cambridge
- Freedman W, Kolb EW (2006) In: Fraser G (ed) The new physics-for the twenty-first century. Cambridge University Press, Cambridge, p 11
- (2006) The New Physics-for the Twenty-first Century , pp. 11
- Freedman, W.¹ Kolb, E.W.²

2
- 0003569570
- Oxford University Press New York
- Parr RG, Wang W (1989) Density-functional theory of atoms and molecules. Oxford University Press, New York
- (1989) Density-functional Theory of Atoms and Molecules
- Parr, R.G.¹ Wang, W.²

3
- 33845328066
- A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
- DOI 10.1063/1.2370993
- Y Zhao DG Truhlar 2006 J Chem Phys 125 194101 194118 10.1063/1.2370993 (Pubitemid 44867314)
- (2006) Journal of Chemical Physics , vol.125 , Issue.19 , pp. 194101
- Zhao, Y.¹ Truhlar, D.G.²

4
- 79956205735
- Wiley, New Jersey. The references given in the present article are mostly key or leading references. More detailed citations can be found in the book on specific pages: (a) p 1, 5, 42 ff; (b) p 147; (c) p 163 ff; (d) p 167 ff; (e) p 137 ff; (f) p 189 ff; (g) p 28 ff; (h) p 177 ff; (i) p 303; (j) p 185
- Allinger NL (2010) Molecular structure-understanding steric and electronic effects from molecular mechanics. Wiley, New Jersey. The references given in the present article are mostly key or leading references. More detailed citations can be found in the book on specific pages: (a) p 1, 5, 42 ff; (b) p 147; (c) p 163 ff; (d) p 167 ff; (e) p 137 ff; (f) p 189 ff; (g) p 28 ff; (h) p 177 ff; (i) p 303; (j) p 185
- (2010) Molecular Structure-understanding Steric and Electronic Effects from Molecular Mechanics
- Allinger, N.L.¹

5
- 33947464312
- 10.1021/ja01553a041 1:CAS:528:DyaF3cXmslCq
- J Allinger NL Allinger 1958 J Am Chem Soc 80 5476 5480 10.1021/ja01553a041 1:CAS:528:DyaF3cXmslCq
- (1958) J Am Chem Soc , vol.80 , pp. 5476-5480
- Allinger, J.¹ Allinger, N.L.²

6
- 0036025624
- F Yoshinaga CF Tormena MP Freitas R Rittner RJ Abraham 2002 J Chem Soc Perkin Trans 2 1494 1498
- (2002) J Chem Soc Perkin Trans , vol.2 , pp. 1494-1498
- Yoshinaga, F.¹ Tormena, C.F.² Freitas, M.P.³ Rittner, R.⁴ Abraham, R.J.⁵

7
- 0004151408
- Wiley New York
- Burkert U, Allinger NL (1982) Molecular mechanics. Wiley, New York
- (1982) Molecular Mechanics
- Burkert, U.¹ Allinger, N.L.²

8
- 36149022119
- 10.1103/PhysRev.36.544 1:CAS:528:DyaA3cXlt1ajuw%3D%3D
- DH Andrews 1930 Phys Rev 36 544 554 10.1103/PhysRev.36.544 1:CAS:528:DyaA3cXlt1ajuw%3D%3D
- (1930) Phys Rev , vol.36 , pp. 544-554
- Andrews, D.H.¹

9
- 85172312383
- H Sachse 1890 Ber 23 1363
- (1890) Ber , vol.23 , pp. 1363
- Sachse, H.¹

10
- 0342825622
- H Sachse 1892 Z Physik Chem 10 203
- (1892) Z Physik Chem , vol.10 , pp. 203
- Sachse, H.¹

11
- 0003942864
- Wiley New York
- Eliel EL, Wilen SH (1994) Stereochemistry of organic compounds. Wiley, New York
- (1994) Stereochemistry of Organic Compounds
- Eliel, E.L.¹ Wilen, S.H.²

12
- 0003528632
- 2 IUCr, Oxford Press Oxford
- Glusker JP, Trueblood KN (1985) Crystal structure analysis - a primer, 2nd edn. IUCr, Oxford Press, Oxford
- (1985) Crystal Structure Analysis - A Primer
- Glusker, J.P.¹ Trueblood, K.N.²

13
- 79956206716
- Domenicano A, Hargittai I (eds) Oxford University Press, Oxford
- Glusker JP, Domenicano A (1992) In: Domenicano A, Hargittai I (eds) Accurate molecular structures. Oxford University Press, Oxford, p 126
- (1992) Accurate Molecular Structures , pp. 126
- Glusker, J.P.¹ Domenicano, A.²

14
- 0002877716
- Newman MS (ed) Wiley, New York
- Westheimer FH (1956) In: Newman MS (ed) Steric effects in organic chemistry. Wiley, New York, p 523
- (1956) Steric Effects in Organic Chemistry , pp. 523
- Westheimer, F.H.¹

15
- 0004169339
- Cornell University Press New York
- Ingold CK (1953) Structure and mechanism in organic chemistry. Cornell University Press, New York, pp 403-412
- (1953) Structure and Mechanism in Organic Chemistry , pp. 403-412
- Ingold, C.K.¹

16
- 0004117577
- Wiley New York
- Eliel EL, Allinger NL, Angyal SJ, Morrison GA (1965) Conformational analysis. Wiley, New York, p 43
- (1965) Conformational Analysis , pp. 43
- Eliel, E.L.¹ Allinger, N.L.² Angyal, S.J.³ Morrison, G.A.⁴

17
- 0004166023
- VCH New York
- Dodziuk H (1995) Modern conformational analysis: elucidating novel exciting structures. VCH, New York
- (1995) Modern Conformational Analysis: Elucidating Novel Exciting Structures
- Dodziuk, H.¹

18
- 33947475759
- 10.1021/ja01483a011 1:CAS:528:DyaF38XktFSmsLk%3D
- JB Hendrickson 1961 J Am Chem Soc 83 4537 4547 10.1021/ja01483a011 1:CAS:528:DyaF38XktFSmsLk%3D
- (1961) J Am Chem Soc , vol.83 , pp. 4537-4547
- Hendrickson, J.B.¹

19
- 0000283628
- 10.1021/ja01083a024 1:CAS:528:DyaF2MXmt12isA%3D%3D
- KB Wiberg 1965 J Am Chem Soc 87 1070 1078 10.1021/ja01083a024 1:CAS:528:DyaF2MXmt12isA%3D%3D
- (1965) J Am Chem Soc , vol.87 , pp. 1070-1078
- Wiberg, K.B.¹

20
- 3042988525
- 10.1021/ja00467a001 1:CAS:528:DyaE1cXmtVOm
- NL Allinger 1977 J Am Chem Soc 99 8127 8134 10.1021/ja00467a001 1:CAS:528:DyaE1cXmtVOm
- (1977) J Am Chem Soc , vol.99 , pp. 8127-8134
- Allinger, N.L.¹

21
- 0003438540
- 3 Cornell University Press New York
- Pauling L (1960) The nature of the chemical bond, 3rd edn. Cornell University Press, New York
- (1960) The Nature of the Chemical Bond
- Pauling, L.¹

22
- 0001114533
- 10.1021/ar00174a001 1:CAS:528:DyaK3cXisVSrs70%3D
- LC Allen 1990 Acc Chem Res 23 175 176 10.1021/ar00174a001 1:CAS:528:DyaK3cXisVSrs70%3D
- (1990) Acc Chem Res , vol.23 , pp. 175-176
- Allen, L.C.¹

23
- 0003909281
- Prentice-Hall, Inc. New York
- Branch GEK, Calvin M (1941) The theory of organic chemistry. Prentice-Hall, Inc., New York
- (1941) The Theory of Organic Chemistry
- Branch, G.E.K.¹ Calvin, M.²

24
- 33947479158
- 10.1021/cr60211a005 1:CAS:528:DyaF3MXptVyksQ%3D%3D
- HA Bent 1961 Chem Rev 61 275 311 10.1021/cr60211a005 1:CAS:528: DyaF3MXptVyksQ%3D%3D
- (1961) Chem Rev , vol.61 , pp. 275-311
- Bent, H.A.¹

25
- 0004169339
- Cornell University Press New York ff
- Ingold CK (1953) Structure and mechanism in organic chemistry. Cornell University Press, New York, p 70 ff
- (1953) Structure and Mechanism in Organic Chemistry , pp. 70
- Ingold, C.K.¹

26
- 24244467471
- DC McKean JL Duncan L Batt 1973 Spectrochim Acta 29A 1037 1049
- (1973) Spectrochim Acta , vol.29 , pp. 1037-1049
- McKean, D.C.¹ Duncan, J.L.² Batt, L.³

27
- 49549144135
- 1:CAS:528:DyaE2MXltlSksLc%3D
- DC McKean 1975 Spectrochim Acta 31A 861 870 1:CAS:528:DyaE2MXltlSksLc%3D
- (1975) Spectrochim Acta , vol.31 , pp. 861-870
- McKean, D.C.¹

28
- 0000353869
- 10.1016/0022-2860(84)87044-1 1:CAS:528:DyaL2cXksFCisL4%3D
- DC McKean JE Boggs L Schäfer 1984 J Mol Struct 116 313 330 10.1016/0022-2860(84)87044-1 1:CAS:528:DyaL2cXksFCisL4%3D
- (1984) J Mol Struct , vol.116 , pp. 313-330
- McKean, D.C.¹ Boggs, J.E.² Schäfer, L.³

29
- 0000566611
- 10.1021/ja00092a045 1:CAS:528:DyaK2cXltlentLo%3D
- HD Thomas K Chen NL Allinger 1994 J Am Chem Soc 116 5887 5897 10.1021/ja00092a045 1:CAS:528:DyaK2cXltlentLo%3D
- (1994) J Am Chem Soc , vol.116 , pp. 5887-5897
- Thomas, H.D.¹ Chen, K.² Allinger, N.L.³

30
- 0000717334
- 10.1063/1.1750446 1:CAS:528:DyaA1MXjslKgug%3D%3D
- RS Mulliken 1939 J Chem Phys 7 339 352 10.1063/1.1750446 1:CAS:528:DyaA1MXjslKgug%3D%3D
- (1939) J Chem Phys , vol.7 , pp. 339-352
- Mulliken, R.S.¹

31
- 33947436640
- 10.1021/ja01846a008 1:CAS:528:DyaH3MXos12k
- RS Mulliken CA Rieke WG Brown 1941 J Am Chem Soc 63 41 56 10.1021/ja01846a008 1:CAS:528:DyaH3MXos12k
- (1941) J Am Chem Soc , vol.63 , pp. 41-56
- Mulliken, R.S.¹ Rieke, C.A.² Brown, W.G.³

32
- 0000414868
- 10.1002/(SICI)1096-987X(199604)17:5/6<747::AID-JCC10>3.0.CO;2-5 1:CAS:528:DyaK28XhvVGmtrg%3D
- NL Allinger K Chen JA Katzenellenbogen SR Wilson GM Anstead 1996 J Comput Chem 17 747 755 10.1002/(SICI)1096-987X(199604)17:5/6<747::AID-JCC10>3.0. CO;2-5 1:CAS:528:DyaK28XhvVGmtrg%3D
- (1996) J Comput Chem , vol.17 , pp. 747-755
- Allinger, N.L.¹ Chen, K.² Katzenellenbogen, J.A.³ Wilson, S.R.⁴ Anstead, G.M.⁵

33
- 33847085442
- 10.1021/ja00527a019 1:CAS:528:DyaL3cXksVGkt74%3D
- A Pross L Radom NV Riggs 1980 J Am Chem Soc 102 2253 2259 10.1021/ja00527a019 1:CAS:528:DyaL3cXksVGkt74%3D
- (1980) J Am Chem Soc , vol.102 , pp. 2253-2259
- Pross, A.¹ Radom, L.² Riggs, N.V.³

34
- 84988077111
- 10.1002/jcc.540060502 1:CAS:528:DyaL28XisVCmtQ%3D%3D
- NL Allinger L Schäfer K Siam VJ Klimkowski C Van Alsenoy 1985 J Comput Chem 6 331 342 10.1002/jcc.540060502 1:CAS:528:DyaL28XisVCmtQ%3D%3D
- (1985) J Comput Chem , vol.6 , pp. 331-342
- Allinger, N.L.¹ Schäfer, L.² Siam, K.³ Klimkowski, V.J.⁴ Van Alsenoy, C.⁵

35
- 0000406044
- 10.1002/ange.19570692012 1:CAS:528:DyaG1MXhtVeks74%3D
- F Bohlmann 1957 Angew Chem 69 641 642 10.1002/ange.19570692012 1:CAS:528:DyaG1MXhtVeks74%3D
- (1957) Angew Chem , vol.69 , pp. 641-642
- Bohlmann, F.¹

36
- 84942695755
- 10.1002/cber.19580911023 1:CAS:528:DyaG1MXitlCmsg%3D%3D
- F Bohlmann 1958 Chem Ber 91 2157 2167 10.1002/cber.19580911023 1:CAS:528:DyaG1MXitlCmsg%3D%3D
- (1958) Chem Ber , vol.91 , pp. 2157-2167
- Bohlmann, F.¹

37
- 0026736199
- 10.1016/S0040-4020(01)90118-8 1:CAS:528:DyaK38Xks12htbk%3D
- E Juaristi G Cuevas 1992 Tetrahedron 48 5019 5087 10.1016/S0040-4020(01) 90118-8 1:CAS:528:DyaK38Xks12htbk%3D
- (1992) Tetrahedron , vol.48 , pp. 5019-5087
- Juaristi, E.¹ Cuevas, G.²

38
- 84986505702
- 10.1002/jcc.540010114 1:CAS:528:DyaL3cXkslaisLg%3D
- GA Jeffrey R Taylor 1980 J Comput Chem 1 99 109 10.1002/jcc.540010114 1:CAS:528:DyaL3cXkslaisLg%3D
- (1980) J Comput Chem , vol.1 , pp. 99-109
- Jeffrey, G.A.¹ Taylor, R.²

39
- 0030520310
- The application of molecular modeling techniques to the determination of oligosaccharide solution conformations
- K.B. Lipkowitz D.B. Boyd (eds). Wiley New York. 10.1002/9780470125861.ch3
- Woods RJ (1996) The application of molecular modeling techniques to the determination of oligosaccharide solution conformations. In: Lipkowitz KB, Boyd DB (eds) Reviews in computational chemistry, vol 9. Wiley, New York, p 129
- (1996) Reviews in Computational Chemistry 9 , pp. 129
- Woods, R.J.¹

40
- 84986436979
- 10.1002/jcc.540050408
- L Nørskov-Lauritsen NL Allinger 1984 J Comput Chem 5 326 335 10.1002/jcc.540050408
- (1984) J Comput Chem , vol.5 , pp. 326-335
- Nørskov-Lauritsen, L.¹ Allinger, N.L.²

41
- 0041352870
- 10.1002/jcc.10269 1:CAS:528:DC%2BD3sXmtlOqsr4%3D
- JH Lii KH Chen KA Durkin NL Allinger 2003 J Comput Chem 24 1473 1489 10.1002/jcc.10269 1:CAS:528:DC%2BD3sXmtlOqsr4%3D
- (2003) J Comput Chem , vol.24 , pp. 1473-1489
- Lii, J.H.¹ Chen, K.H.² Durkin, K.A.³ Allinger, N.L.⁴

42
- 0004028219
- M.S. Newman (eds). Wiley New York
- Newman MS (ed) (1956) Steric effects in organic chemistry. Wiley, New York
- (1956) Steric Effects in Organic Chemistry

43
- 0012201741
- 10.1021/ja01106a004 1:CAS:528:DyaG2cXjt1Gjtg%3D%3D
- EJ Corey 1953 J Am Chem Soc 75 2301 2304 10.1021/ja01106a004 1:CAS:528:DyaG2cXjt1Gjtg%3D%3D
- (1953) J Am Chem Soc , vol.75 , pp. 2301-2304
- Corey, E.J.¹

44
- 33947477996
- 10.1021/ja01496a061 1:CAS:528:DyaF3cXht1ygsLY%3D
- NL Allinger J Allinger NA LeBel 1960 J Am Chem Soc 82 2926 2927 10.1021/ja01496a061 1:CAS:528:DyaF3cXht1ygsLY%3D
- (1960) J Am Chem Soc , vol.82 , pp. 2926-2927
- Allinger, N.L.¹ Allinger, J.² Lebel, N.A.³

45
- 1542586766
- 10.1021/jo01052a008 1:CAS:528:DyaF38XktlKjsr0%3D
- NL Allinger HM Blatter 1962 J Org Chem 27 1523 1526 10.1021/jo01052a008 1:CAS:528:DyaF38XktlKjsr0%3D
- (1962) J Org Chem , vol.27 , pp. 1523-1526
- Allinger, N.L.¹ Blatter, H.M.²

46
- 15044358313
- The external-anomeric torsional effect
- DOI 10.1016/j.carres.2005.01.032, PII S0008621505000662, Conformations of Oligo- and Poly-Saccharides
- JH Lii KH Chen GP Johnson AD French NL Allinger 2005 Carbohydr Res 340 853 862 10.1016/j.carres.2005.01.032 1:CAS:528:DC%2BD2MXisVCktrs%3D (Pubitemid 40380820)
- (2005) Carbohydrate Research , vol.340 , Issue.5 , pp. 853-862
- Lii, J.-H.¹ Chen, K.-H.² Johnson, G.P.³ French, A.D.⁴ Allinger, N.L.⁵

47
- 84988077085
- 10.1002/jcc.540060517 1:CAS:528:DyaL28XktVGrt78%3D
- T Liljefors NL Allinger 1985 J Comput Chem 6 478 480 10.1002/jcc. 540060517 1:CAS:528:DyaL28XktVGrt78%3D
- (1985) J Comput Chem , vol.6 , pp. 478-480
- Liljefors, T.¹ Allinger, N.L.²

48
- 79956202311
- Ref. [4], p 140
- Ref. [4], p 140

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.