SCOPUS 정보 검색 플랫폼

Journal of Computational Chemistry

Volumn 14, Issue 10, 1993, Pages 1240-1249

Accuracy of free energies of hydration for organic molecules from 6‐31g*‐derived partial charges

(4) Carlson, Heather A a Nguyen, Toan B a Orozco, Modesto a Jorgensen, William L a

a YALE UNIVERSITY (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ERRORS; HYDRATION; HYDROGEN BONDS; INTELLIGENT SYSTEMS; MOLECULES; MONTE CARLO METHODS; PERTURBATION TECHNIQUES;

ELECTROSTATIC POTENTIAL SURFACE; LENNARD-JONES PARAMETERS; MULLIKEN CHARGES; ORGANIC MOLECULES; ORGANIC SOLUTES; PARTIAL CHARGES; PERTURBATION THEORY; RELATIVE FREE ENERGY;

FREE ENERGY;

EID: 84913589567 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.540141013 Document Type: Article

Times cited : (157)

References (41)

1
- 84988053694
- An all atom force field for simulations of proteins and nucleic acids
- (a) See, for example
- (1986) Journal of Computational Chemistry , vol.7 , pp. 230
- Weiner, S.J.¹ Kollman, P.A.² Nguyen, D.T.³ Case, D.A.⁴

2
- 84986512474
- CHARMM: A program for macromolecular energy, minimization, and dynamics calculations
- (1983) Journal of Computational Chemistry , vol.4 , pp. 187
- Brooks, B.R.¹ Bruccoleri, R.E.² Olafson, B.D.³ States, D.J.⁴ Swaminathan, S.⁵ Karplus, M.⁶

3
- 33645941402
- (1988) J. Am. Chem. Soc. , vol.110 , pp. 1657
- Jorgensen, W.L.¹ Tirado‐Rives, J.²

4
- 84986492477
- Atomic charges derived from semiempirical methods
- (1990) Journal of Computational Chemistry , vol.11 , pp. 431
- Besler, B.H.¹ Merz, K.M.² Kollman, P.A.³

5
- 84986439193
- On the use of AM1 and MNDO wave functions to compute accurate electrostatic charges
- (1990) Journal of Computational Chemistry , vol.11 , pp. 909
- Orozco, M.¹ Luque, F.J.²

6
- 0001593717
- On the use of electrostatic potential derived charges in molecular mechanics force fields. The relative solvation free energy ofcis- andtrans-N-methyl-acetamide
- (1991) Journal of Computational Chemistry , vol.12 , pp. 1232
- Cieplak, P.¹ Kollman, P.A.²

7
- 84986531941
- Analysis of a large data base of electrostatic potential derived atomic charges
- (1992) Journal of Computational Chemistry , vol.13 , pp. 749
- Merz, K.M.¹

8
- 84961982759
- (1992) J. Mol. Struct. (THEOCHEM) , vol.256 , pp. 187
- Alagona, G.¹ Ghio, C.²

9
- 84986484424
- J. Comp. Chem.
- Wiberg, K.B.¹ Rablen, P.R.²

10
- 0009004034
- Monte Carlo simulations of the hydration of substituted benzenes with OPLS potential functions
- (a) For recent examples, see
- (1993) Journal of Computational Chemistry , vol.14 , pp. 195
- Jorgensen, W.L.¹ Nguyen, T.B.²

11
- 84913602953
- Monte Carlo simulations of pure liquid substituted benzenes with OPLS potential functions
- (1993) Journal of Computational Chemistry , vol.14 , pp. 206
- Jorgensen, W.L.¹ Laird, E.R.² Nguyen, T.B.³ Tirado‐Rives, J.⁴

12
- 0000021801
- (1991) J. Am. Chem. Soc. , vol.113 , pp. 5203
- Luque, F.J.¹ Orozco, M.² Illas, F.³ Rubio, J.⁴

13
- 84986471785
- PhD thesis, Yale University, New Haven, CT
- (1993)
- Nguyen, T.B.¹

14
- 84944179254
- Molecular structures of gas-phase polyatomic molecules determined by spectroscopic methods
- (1979) Journal of Physical and Chemical Reference Data , vol.8 , pp. 619
- Harmony, M.D.¹ Laurie, V.W.² Kuczkowski, R.L.³ Schwendeman, R.H.⁴ Ramsay, D.A.⁵ Lovas, F.J.⁶ Lafferty, W.J.⁷ Maki, A.G.⁸

15
- 84986472918
- Gaussian 92, revision A, Gaussian, Inc., Pittsburgh, PA
- (1992)
- Frisch, M.J.¹ Trucks, G.W.² Head‐Gordon, M.³ Gill, P.M.W.⁴ Wong, M.W.⁵ Foresman, J.B.⁶ Johnson, B.G.⁷ Schlegel, H.B.⁸ Robb, M.A.⁹ Replogle, E.S.¹⁰ Gomperts, R.¹¹ Andres, J.L.¹² Raghavachari, K.¹³ Binkley, J.S.¹⁴ Gonzalez, C.¹⁵ Martin, R.L.¹⁶ Fox, D.J.¹⁷ Defrees, D.J.¹⁸ Baker, J.¹⁹ Stewart, J.J.P.²⁰ Pople, J.A.²¹ more..

16
- 84986513567
- Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
- (1990) Journal of Computational Chemistry , vol.11 , pp. 361
- Breneman, C.M.¹ Wiberg, K.B.²

17
- 0004504539
- (1985) J. Chem. Phys. , vol.83 , pp. 3050
- Jorgensen, W.L.¹ Ravimohan, C.²

18
- 0008901450
- (1990) J. Phys. Chem. , vol.94 , pp. 1683
- Jorgensen, W.L.¹ Briggs, J.M.² Contreras, L.³

19
- 0004016501
- (1983) J. Chem. Phys. , vol.79 , pp. 926
- Jorgensen, W.L.¹ Chandrasekhar, J.² Madura, J.D.³ Impey, R.W.⁴ Klein, M.L.⁵

20
- 84986501540
- OPLS all‐atom hydrocarbon parameters
- Duffy, E.M.¹ Kaminskii, G.² Matsui, T.³ Jorgensen, W.L.⁴

21
- 84986512337
- Yale University, New Haven, CT
- (1992) BOSS , vol.3 , Issue.2
- Jorgensen, W.L.¹

22
- 36849122972
- (1954) J. Chem. Phys. , vol.22 , pp. 1420
- Zwanzig, R.W.¹

23
- 0041700890
- (1975) J. Org. Chem. , vol.40 , pp. 292
- Hine, J.¹ Mookerjee, P.K.²

24
- 33645903407
- Solvation thermodynamics of nonionic solutes
- (1984) The Journal of Chemical Physics , vol.81 , pp. 2016
- Ben‐Naim, A.¹ Marcus, Y.²

25
- 33845281071
- (1987) J. Am. Chem. Soc. , vol.109 , pp. 463
- Wolfenden, R.¹ Liang, Y.‐L.² Matthews, M.³ Williams, R.⁴

26
- 84986500406
- (1991) J. Comp. Chem. , vol.11 , pp. 958
- Briggs, J.M.¹ Matsui, T.² Jorgensen, W.L.³

27
- 36549104841
- (1986) J. Chem. Phys. , vol.85 , pp. 6720
- Straatsma, T.P.¹ Berendsen, H.J.C.² Postma, J.P.M.³

28
- 0000542804
- (1989) Chem. Phys. , vol.129 , pp. 193
- Jorgensen, W.L.¹ Blake, J.F.² Buckner, J.K.³

29
- 0000299809
- (1990) J. Am. Chem. Soc. , vol.112 , pp. 4768
- Jorgensen, W.L.¹ Severance, D.L.²

30
- 84986427171
- Isr. J. Chem.
- Duffy, E.M.¹ Severance, D.L.² Jorgensen, W.L.³

31
- 33845376931
- (1985) J. Am. Chem. Soc. , vol.107 , pp. 569
- Jorgensen, W.L.¹ Swenson, C.J.²

32
- 84986484414
- J. Comp. Chem.
- Orozco, M.¹ Jorgensen, W.L.² Luque, F.J.³

33
- 0001239499
- (1992) J. Am. Chem. Soc. , vol.114 , pp. 7535
- Duffy, E.M.¹ Severance, D.L.² Jorgensen, W.L.³

34
- 0020717997
- (1983) J. Am. Chem. Soc. , vol.105 , pp. 1407
- Jorgensen, W.L.¹ Madura, J.D.²

35
- 0001048375
- (1990) J. Phys. Chem. , vol.94 , pp. 2099
- Dunn, W.J.¹ Nagy, P.I.²

36
- 84986490682
- Relative logP and solution structure for small organic solutes in the chloroform/water system using monte carlo methods
- (1992) Journal of Computational Chemistry , vol.13 , pp. 468
- Dunn, W.J.¹ Nagy, P.I.²

37
- 84973100605
- Effects of hydration on the Claisen rearrangement of allyl vinyl ether from computer simulations
- (1992) Journal of the American Chemical Society , vol.114 , pp. 10966
- Severance, D.L.¹ Jorgensen, W.L.²

38
- 0018456521
- (1979) J. Am. Chem. Soc. , vol.101 , pp. 1913
- Rossky, P.J.¹ Karplus, M.²

39
- 0000293654
- (1980) J. Am. Chem. Soc. , vol.101 , pp. 4287
- Mehrotra, P.K.¹ Beveridge, D.L.²

40
- 0001653096
- (1991) J. Am. Chem. Soc. , vol.113 , pp. 7430
- Blake, J.F.¹ Jorgensen, W.L.²

41
- 0000136342
- (1991) J. Phys. Chem. , vol.95 , pp. 3315
- Briggs, J.M.¹ Nguyen, T.B.² Jorgensen, W.L.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.