-
1
-
-
77049270534
-
Enzymic synthesis of deoxyribonucleic acid
-
Kornberg, A., Lehman, I. R., Bessman, M. J., and Simms, E. S. (1956) Enzymic synthesis of deoxyribonucleic acid. Biochim. Biophys. Acta 21, 197-198.
-
(1956)
Biochim. Biophys. Acta
, vol.21
, pp. 197-198
-
-
Kornberg, A.1
Lehman, I.R.2
Bessman, M.J.3
Simms, E.S.4
-
2
-
-
0042894603
-
Enzymatic synthesis of deoxyribonucleic acid v. chemical composition of enzymatically synthesized deoxyribonucleic acid
-
Lehman, I. R., Zimmerman, S. B., Adler, J., Bessman, M. J., Simms, E. S., and Kornberg, A. (1958) Enzymatic synthesis of deoxyribonucleic acid v. chemical composition of enzymatically synthesized deoxyribonucleic acid. Proc. Natl. Acad. Sci. U.S.A. 44, 1191-1196.
-
(1958)
Proc. Natl. Acad. Sci. U.S.A.
, vol.44
, pp. 1191-1196
-
-
Lehman, I.R.1
Zimmerman, S.B.2
Adler, J.3
Bessman, M.J.4
Simms, E.S.5
Kornberg, A.6
-
3
-
-
0035997344
-
Error-prone repair DNA polymerases in prokaryotes and eukaryotes
-
Goodman, M. F. (2002) Error-prone repair DNA polymerases in prokaryotes and eukaryotes. Annu. Rev. Biochem. 71, 17-50.
-
(2002)
Annu. Rev. Biochem.
, vol.71
, pp. 17-50
-
-
Goodman, M.F.1
-
4
-
-
0037205001
-
Specialized DNA polymerases, cellular survival, and the genesis of mutations
-
DOI 10.1126/science.1070236
-
Friedberg, E. C., Wagner, R., and Radman, M. (2002) Specialized DNA polymerases, cellular survival, and the genesis of mutations. Science 296, 1627-1630. (Pubitemid 34579143)
-
(2002)
Science
, vol.296
, Issue.5573
, pp. 1627-1630
-
-
Friedberg, E.C.1
Wagner, R.2
Radman, M.3
-
5
-
-
0037117724
-
The p58 subunit of human DNA primase is important for primer initiation, elongation, and counting
-
DOI 10.1021/bi016030b
-
Zerbe, L. K., and Kuchta, R. D. (2002) The p58 subunit of human DNA primase is important for primer initiation, elongation and counting. Biochemistry 41, 4891-4900. (Pubitemid 34298656)
-
(2002)
Biochemistry
, vol.41
, Issue.15
, pp. 4891-4900
-
-
Zerbe, L.K.1
Kuchta, R.D.2
-
6
-
-
0032747634
-
Molecular architecture of the mouse DNA polymerase α-primase complex
-
Mizuno, T., Yamagishi, K., Miyazawa, H., and Hanaoka, F. (1999) Molecular architecture of the mouse DNA polymerase α-primase complex. Mol. Cell. Biol. 19, 7886-7896.
-
(1999)
Mol. Cell. Biol.
, vol.19
, pp. 7886-7896
-
-
Mizuno, T.1
Yamagishi, K.2
Miyazawa, H.3
Hanaoka, F.4
-
7
-
-
0037306721
-
Protein complexes and proteome organization from yeast to man
-
Gavin, A.-C., and Superti-Furga, G. (2003) Protein complexes and proteome organization from yeast to man. Curr. Opin. Chem. Biol. 7, 21-27.
-
(2003)
Curr. Opin. Chem. Biol.
, vol.7
, pp. 21-27
-
-
Gavin, A.-C.1
Superti-Furga, G.2
-
8
-
-
23444447967
-
Nucleotide-induced DNA polymerase active site motions accommodating a mutagenic DNA intermediate
-
DOI 10.1016/j.str.2005.05.010, PII S0969212605002170
-
Batra, V. K., Beard, W. A., Shock, D. D., Pedersen, L. C., and Wilson, S. H. (2005) Nucleotide-induced DNA polymerase active site motions accomodating a mutagenic DNA intermediate. Structure 13, 1225-1233. (Pubitemid 41111489)
-
(2005)
Structure
, vol.13
, Issue.8
, pp. 1225-1233
-
-
Batra, V.K.1
Beard, W.A.2
Shock, D.D.3
Pedersen, L.C.4
Wilson, S.H.5
-
9
-
-
33751218929
-
Structure of DNA polymerase β with a benzo[c] phenanthrene diol epoxide-adducted template exhibits inutagenic features
-
Batra, V. K., Shock, D. D., Prasad, R., Beard, W. A., Hou, E. W., Pedersen, L. C., Sayer, J. M., Yagi, H., Kumar, S., Jerina, D. M., and Wilson, S. H. (2006) Structure of DNA polymerase β with a benzo[c] phenanthrene diol epoxide-adducted template exhibits inutagenic features. Proc. Natl. Acad. Sci. U.S.A. 103, 17231-17236.
-
(2006)
Proc. Natl. Acad. Sci. U.S.A.
, vol.103
, pp. 17231-17236
-
-
Batra, V.K.1
Shock, D.D.2
Prasad, R.3
Beard, W.A.4
Hou, E.W.5
Pedersen, L.C.6
Sayer, J.M.7
Yagi, H.8
Kumar, S.9
Jerina, D.M.10
Wilson, S.H.11
-
10
-
-
33645984577
-
Magnesium-induced assembly of a complete DNA polymerase catalytic complex
-
Batra, V. K., Beard, W. A., Shock, D. D., Krahn, J. M., Pedersen, L. C., and Wilson, S. H. (2006) Magnesium-induced assembly of a complete DNA polymerase catalytic complex. Structure 14, 757-766.
-
(2006)
Structure
, vol.14
, pp. 757-766
-
-
Batra, V.K.1
Beard, W.A.2
Shock, D.D.3
Krahn, J.M.4
Pedersen, L.C.5
Wilson, S.H.6
-
11
-
-
37849049324
-
(R)-β,γ-fluoromethylene-dGTP-DNA ternary complex with DNA polymerase β
-
McKenna, C. E., Kashemirov, B. A., Upton, T. G., Batra, V. K., Goodman, M. F., Pedersen, L. C., Beard, W. A., and Wilson, S. H. (2007) (R)-β,γ-fluoromethylene-dGTP-DNA ternary complex with DNA polymerase β. J. Am. Chem. Soc. 129, 15412-15413.
-
(2007)
J. Am. Chem. Soc.
, vol.129
, pp. 15412-15413
-
-
McKenna, C.E.1
Kashemirov, B.A.2
Upton, T.G.3
Batra, V.K.4
Goodman, M.F.5
Pedersen, L.C.6
Beard, W.A.7
Wilson, S.H.8
-
12
-
-
37349079468
-
Exploring the role of large conformational changes in the fidelity of DNA polymerase β
-
DOI 10.1002/prot.21668
-
Xiang, Y., Goodman, M. F., Beard, W. A., Wilson, S. H., and Warshel, A. (2008) Exploring the role of large conformational changes in the fidelity of DNA polymerase β. Proteins: Struct., Funct., Bioinf. 70, 231-247. (Pubitemid 350293463)
-
(2008)
Proteins: Structure, Function and Genetics
, vol.70
, Issue.1
, pp. 231-247
-
-
Xiang, Y.1
Goodman, M.F.2
Beard, W.A.3
Wilson, S.H.4
Warshel, A.5
-
13
-
-
84961974064
-
Computer simulations of the chemical catalysis of DNA polymerases: Discriminating between alternative nucleotide insertion mechanisms for T7 DNA polymerase
-
Florián, J., Goodman, M. F., and Warshel, A. (2003) Computer simulations of the chemical catalysis of DNA polymerases: Discriminating between alternative nucleotide insertion mechanisms for T7 DNA polymerase. J. Am. Chem. Soc. 125, 8163-8177.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 8163-8177
-
-
Florián, J.1
Goodman, M.F.2
Warshel, A.3
-
14
-
-
44449088925
-
Incorrect nucleotide insertion at the active site of a G:A mismatch catalyzed by DNA polymerase β
-
Lin, P., Batra, V. K., Pedersen, L. C., Beard, W. A., Wilson, S. H., and Pedersen, L. G. (2008) Incorrect nucleotide insertion at the active site of a G:A mismatch catalyzed by DNA polymerase β. Proc. Natl. Acad. Sci. U.S.A. 105, 5670-5674.
-
(2008)
Proc. Natl. Acad. Sci. U.S.A.
, vol.105
, pp. 5670-5674
-
-
Lin, P.1
Batra, V.K.2
Pedersen, L.C.3
Beard, W.A.4
Wilson, S.H.5
Pedersen, L.G.6
-
15
-
-
34548734238
-
DNApolymerase β catalysis: Are different mechanisms possible?
-
Alberts, I. L., Wang, Y. A., and Schlick, T. (2007)DNApolymerase β catalysis: Are different mechanisms possible?. J. Am. Chem. Soc. 129, 11100-11110.
-
(2007)
J. Am. Chem. Soc.
, vol.129
, pp. 11100-11110
-
-
Alberts, I.L.1
Wang, Y.A.2
Schlick, T.3
-
16
-
-
33846272360
-
Modifying the β,γ leaving-group bridging oxygen alters nucleotide incorporation efficiency, fidelity, and the catalytic mechanism of dna polymerase β
-
DOI 10.1021/bi061517b
-
Sucato, C. A., Upton, T. G., Kashemirov, B. A., Batra, V. K., Martinek, V., Xiang, Y., Beard, W. A., Pedersen, L. C., Wilson, S. H., and McKenna, C. E. (2007) Modifying the β,γ leaving group bridging oxygen alters nucleotide incorporation efficiency, fideltiy, and the catalytic mechanism of DNA polymerase β. Biochemistry 46, 461-471. (Pubitemid 46115946)
-
(2007)
Biochemistry
, vol.46
, Issue.2
, pp. 461-471
-
-
Sucato, C.A.1
Upton, T.G.2
Kashemirov, B.A.3
Batra, V.K.4
Martinek, V.5
Xiang, Y.6
Beard, W.A.7
Pedersen, L.C.8
Wilson, S.H.9
McKenna, C.E.10
Florian, J.11
Warshel, A.12
Goodman, M.F.13
-
17
-
-
38549165707
-
DNA polymerase β fidelity: Halomethylene-modified leaving groups in pre-steady-state kinetic analysis reveal differences at the chemical transition state
-
DOI 10.1021/bi7014162
-
Sucato, C. A., Upton, T. G., Kashemirov, B. A., Osuna, J., Oertell, K., Beard, W. A., Wilson, S. H., Florián, J., Warshel, A., McKenna, C. E., and Goodman, M. F. (2008) DNA polymerase β fidelity: Halomethylene-modified leaving groups in pre-steady-state kinetic analysis reveal differences at the chemical transition state. Biochemistry 47, 870-879. (Pubitemid 351147797)
-
(2008)
Biochemistry
, vol.47
, Issue.3
, pp. 870-879
-
-
Sucato, C.A.1
Upton, T.G.2
Kashemirov, B.A.3
Osuna, J.4
Oertell, K.5
Beard, W.A.6
Wilson, S.H.7
Florian, J.8
Warshel, A.9
McKenna, C.E.10
Goodman, M.F.11
-
18
-
-
17844384435
-
Fluorination of methanediphosphonate esters by perchloryl fluoride. Synthesis of fluoromethanediphosphonic acid and difluoromethanediphosphonic acid
-
McKenna, C. E., and Shen, P. D. (1981) Fluorination of methanediphosphonate esters by perchloryl fluoride. Synthesis of fluoromethanediphosphonic acid and difluoromethanediphosphonic acid. J. Org. Chem. 46, 4573.
-
(1981)
J. Org. Chem.
, vol.46
, pp. 4573
-
-
McKenna, C.E.1
Shen, P.D.2
-
19
-
-
33845198350
-
On the mechanism of hydrolysis of phosphate monoester dianions in solution and proteins
-
Klähn, M., Rosta, E., and Warshel, A. (2006) On the mechanism of hydrolysis of phosphate monoester dianions in solution and proteins. J. Am. Chem. Soc. 128, 15310-15323.
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 15310-15323
-
-
Klähn, M.1
Rosta, E.2
Warshel, A.3
-
20
-
-
0000454137
-
Comparison of inline and non-inline associative and dissociative reaction pathways for model reactions of phosphate monoester hydrolysis
-
Wilkie, J., and Gani, D. (1996) Comparison of inline and non-inline associative and dissociative reaction pathways for model reactions of phosphate monoester hydrolysis. J. Chem. Soc., Perkin Trans. 2, 783-787.
-
(1996)
J. Chem. Soc., Perkin Trans.
, vol.2
, pp. 783-787
-
-
Wilkie, J.1
Gani, D.2
-
21
-
-
34250773963
-
The role of metal ions in phosphate ester hydrolysis
-
Kamerlin, S. C. L., and Wilkie, J. (2007) The role of metal ions in phosphate ester hydrolysis. Org. Biomol. Chem. 5, 2098-2108.
-
(2007)
Org. Biomol. Chem.
, vol.5
, pp. 2098-2108
-
-
Kamerlin, S.C.L.1
Wilkie, J.2
-
22
-
-
41149118457
-
On the interpretation of the observed LFER in phosphate hydrolysis: A thorough computational study of phosphate diester hydrolysis in solution
-
Rosta, E., Kamerlin, S. C. L., and Warshel, A. (2008) On the interpretation of the observed LFER in phosphate hydrolysis: A thorough computational study of phosphate diester hydrolysis in solution. Biochemistry 47, 3725-3735.
-
(2008)
Biochemistry
, vol.47
, pp. 3725-3735
-
-
Rosta, E.1
Kamerlin, S.C.L.2
Warshel, A.3
-
23
-
-
0000546527
-
The quest for free metaphosphate in solution. Racemization at phosphorus in the transfer of the phospho group from aryl phosphate monoesters to tertbutyl alcohol in acetonitrile or in tert-butyl alcohol
-
Friedman, J. M., Freeman, S., and Knowles, J. R. (1988) The quest for free metaphosphate in solution. Racemization at phosphorus in the transfer of the phospho group from aryl phosphate monoesters to tertbutyl alcohol in acetonitrile or in tert-butyl alcohol. J. Am. Chem. Soc. 110, 1268-1275.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 1268-1275
-
-
Friedman, J.M.1
Freeman, S.2
Knowles, J.R.3
-
24
-
-
0000443933
-
The reactivity of nucleophillic reagents towards the p-nitrophenyl phosphate dianion
-
Kirby, J. A., and Jencks, W. P. (1965) The reactivity of nucleophillic reagents towards the p-nitrophenyl phosphate dianion. J. Am. Chem. Soc. 87, 3209-3216.
-
(1965)
J. Am. Chem. Soc.
, vol.87
, pp. 3209-3216
-
-
Kirby, J.A.1
Jencks, W.P.2
-
25
-
-
33947333789
-
The reactivity of phosphate monoester hydrolysis
-
Kirby, J. A., and Varvoglis, A. G. (1967) The reactivity of phosphate monoester hydrolysis. J. Am. Chem. Soc. 89, 415-423.
-
(1967)
J. Am. Chem. Soc.
, vol.89
, pp. 415-423
-
-
Kirby, J.A.1
Varvoglis, A.G.2
-
26
-
-
0032508930
-
On the reactivity of phosphate monoester dianions in aqueous solution: Bronsted linear free-energy relationships do not have a unique mechanistic interpretation
-
Florian, J., Aqvist, J., and Warshel, A. (1998) On the reactivity of phosphate monoester dianions in aqueous solution: Bronsted linear free-energy relationships do not have a unique mechanistic interpretation. J. Am. Chem. Soc. 120, 11524-11525.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 11524-11525
-
-
Florian, J.1
Aqvist, J.2
Warshel, A.3
-
27
-
-
0033102133
-
Mechanistic alternatives in phosphate monoester hydrolysis: What conclusions can be drawn from available experimental data?
-
Aqvist, J., Kolmodin, K., Florian, J., and Warshel, A. (1999) Mechanistic alternatives in phosphate monoester hydrolysis: What conclusions can be drawn from available experimental data?. Chem. Biol. 6, R71-R80.
-
(1999)
Chem. Biol.
, vol.6
-
-
Aqvist, J.1
Kolmodin, K.2
Florian, J.3
Warshel, A.4
-
28
-
-
0031646592
-
Phosphate ester hydrolysis in aqueous solution: Associative versus dissociative mechanisms
-
Florián, J., and Warshel, A. (1998) Phosphate ester hydrolysis in aqueous solution: Associative versus dissociative mechanisms. J. Phys. Chem. B 102, 719-734.
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 719-734
-
-
Florián, J.1
Warshel, A.2
-
30
-
-
0002769046
-
Quantum mechanical calculations on phosphate hydrolysis reactions
-
Mercero, J. M., Barrett, P., Lam, C. W., Fowler, J. E., Ugalde, J. M., and Pedersen, L. G. (2000) Quantum mechanical calculations on phosphate hydrolysis reactions. J. Comput. Chem. 21, 43-51.
-
(2000)
J. Comput. Chem.
, vol.21
, pp. 43-51
-
-
Mercero, J.M.1
Barrett, P.2
Lam, C.W.3
Fowler, J.E.4
Ugalde, J.M.5
Pedersen, L.G.6
-
31
-
-
33747503207
-
Transesterification thio effects of phosphate diesters: Free energy barriers and kinetic and equilibrium isotope effects from density-functional theory
-
DOI 10.1021/bi060869f
-
Liu, Y., Gregersen, A., Hengge, A., and York, D. M. (2006) Transesterification thio effects of phosphate diesters: Free energy barriers and kinetic and equilibrium isotope effects from density functional theory. Biochemistry 45, 10043-10053. (Pubitemid 44257398)
-
(2006)
Biochemistry
, vol.45
, Issue.33
, pp. 10043-10053
-
-
Liu, Y.1
Gregersen, B.A.2
Hengge, A.3
York, D.M.4
-
32
-
-
33745699355
-
Nucleophilic attack on phosphate diesters: A density functional study of in-line reactivity in dianionic, monoanionic, and neutral systems
-
Lopez, X., Dejaegere, A., Leclerc, F., York, D. M., and Karplus, M. (2006) Nucleophilic attack on phosphate diesters: A density functional study of in-line reactivity in dianionic, monoanionic, and neutral systems. J. Phys. Chem. B 110, 11525-11539.
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 11525-11539
-
-
Lopez, X.1
Dejaegere, A.2
Leclerc, F.3
York, D.M.4
Karplus, M.5
-
33
-
-
27744519629
-
Density functional study of the in-line mechanism of methanolysis of cyclic phosphate and thiophosphate esters in solution: Insight into thio effects in RNA transesterification
-
Liu, Y., Gregersen, B. A., Lopez, X., and York, D. M. (2005) Density functional study of the in-line mechanism of methanolysis of cyclic phosphate and thiophosphate esters in solution: Insight into thio effects in RNA transesterification. J. Phys. Chem. B 109, 19987-20003.
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 19987-20003
-
-
Liu, Y.1
Gregersen, B.A.2
Lopez, X.3
York, D.M.4
-
34
-
-
51249090734
-
Associative versus dissociative mechanisms of phosphate monoester hydrolysis: On the interpretation of activation entropies
-
Kamerlin, S. C. L., Florian, J., and Warshel, A. (2008) Associative versus dissociative mechanisms of phosphate monoester hydrolysis: On the interpretation of activation entropies. Chem. Phys. Chem. 9, 1767-1773.
-
(2008)
Chem. Phys. Chem.
, vol.9
, pp. 1767-1773
-
-
Kamerlin, S.C.L.1
Florian, J.2
Warshel, A.3
-
35
-
-
52449134610
-
Dineopentyl phosphate hydrolysis: Evidence for stepwise water attack
-
Kamerlin, S. C. L., Williams, N. H., and Warshel, A. (2008) Dineopentyl phosphate hydrolysis: Evidence for stepwise water attack. J. Org. Chem. 73, 6960-6969.
-
(2008)
J. Org. Chem.
, vol.73
, pp. 6960-6969
-
-
Kamerlin, S.C.L.1
Williams, N.H.2
Warshel, A.3
-
36
-
-
3042520570
-
A primer for the bema hapothle. An empirical approach to the characterization of changing transition-state structures
-
Jencks, W. P. (1985) A primer for the bema hapothle. An empirical approach to the characterization of changing transition-state structures. Chem. Rev. 85, 511-527.
-
(1985)
Chem. Rev.
, vol.85
, pp. 511-527
-
-
Jencks, W.P.1
-
37
-
-
1542331187
-
Relationships between E2 and E1cB mechanisms of β-elimination
-
More O'Ferrall, R. A. (1970) Relationships between E2 and E1cB mechanisms of β-elimination.. J. Chem. Soc. B, 274-277.
-
(1970)
J. Chem. Soc. B
, pp. 274-277
-
-
More O'Ferrall, R.A.1
-
38
-
-
84962477148
-
Structure/function correlations of proteins using MM, QM/MM and related approaches: Methods, concepts, pitfalls and current progress
-
Shurki, A., and Warshel, A. (2003) Structure/function correlations of proteins using MM, QM/MM and related approaches: Methods, concepts, pitfalls and current progress. Adv. Protein Chem. 66, 249-312.
-
(2003)
Adv. Protein Chem.
, vol.66
, pp. 249-312
-
-
Shurki, A.1
Warshel, A.2
-
39
-
-
33748633480
-
Electrostatic basis for enzyme catalysis
-
Warshel, A., Sharma, P. K., Kato, M., Xiang, Y., Liu, H., and Olsson, M. H. M. (2006) Electrostatic basis for enzyme catalysis. Chem. Rev. 106, 3210-3235.
-
(2006)
Chem. Rev.
, vol.106
, pp. 3210-3235
-
-
Warshel, A.1
Sharma, P.K.2
Kato, M.3
Xiang, Y.4
Liu, H.5
Olsson, M.H.M.6
-
40
-
-
0035543093
-
The depth of chemical time and the power of enzymes as catalysts
-
Wolfenden, R., and Snider, M. J. (2001) The depth of chemical time and the power of enzymes as catalysts. Acc. Chem. Res. 34, 938-945.
-
(2001)
Acc. Chem. Res.
, vol.34
, pp. 938-945
-
-
Wolfenden, R.1
Snider, M.J.2
-
41
-
-
0038286174
-
The rate of hydrolysis of phosphomonoester dianions and the exceptional catalytic proficiencies of protein and inositol phosphatases
-
Lad, C., Williams, N. H., and Wolfenden, R. (2003) The rate of hydrolysis of phosphomonoester dianions and the exceptional catalytic proficiencies of protein and inositol phosphatases. Proc. Natl. Acad. Sci. U.S.A. 100, 5607-5610.
-
(2003)
Proc. Natl. Acad. Sci. U.S.A.
, vol.100
, pp. 5607-5610
-
-
Lad, C.1
Williams, N.H.2
Wolfenden, R.3
-
43
-
-
0016395451
-
Synthesis and evluation of a model for the so-called charge-relay system of the serine esterases
-
Rogers, G. A., and Bruice, T. C. (1974) Synthesis and evluation of a model for the so-called charge-relay system of the serine esterases. J. Am. Chem. Soc. 96, 2473-2481.
-
(1974)
J. Am. Chem. Soc.
, vol.96
, pp. 2473-2481
-
-
Rogers, G.A.1
Bruice, T.C.2
-
44
-
-
0028464366
-
Why have mutagenesis studies not located the general base in ras p21
-
Schweins, T., Langen, R., and Warshel, A. (1994) Why have mutagenesis studies not located the general base in ras p21. Nat. Struct. Biol. 1, 476-484.
-
(1994)
Nat. Struct. Biol.
, vol.1
, pp. 476-484
-
-
Schweins, T.1
Langen, R.2
Warshel, A.3
-
45
-
-
15744375697
-
-
Gaussian, Inc., Pittsburgh, PA
-
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Montgomery, J. A., Jr., Vreven, T., Kudin, K. N., Burant, J. C., Millam, J. M., Iyengar, S. S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G. A., Nakatsuji, M., Hada, M., Ehara, K., Toyota, R., Fukuda, J., Hasegawa, M., Ishida, T., Nakajima, Y., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J. E., Hratchian, H. P., Cross, J. B., Adacmo, C., Jaramillo, J., Gomperts, R., Stratmann, R. E., Yazyev, O., Austin, A. J., Cammi, R., Pomelli, C., Ochterski, J., Ayala, P. Y., Morokuma, K., Voth, G. A., Salvador, P., Dannenberg, J. J., Zakrzewski, V. G., Dapprich, S., Daniels, A. D., Strain, M. C., Farkas, O., Malick, D. K., Rabuck, A. D., Clifford, K., Cioslowki, J., Stefanov, B. B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R. L., Fox, D. J., Keith, T., Al-Laham, M. A., Peng, C. Y., Nanayakkara, A., Challacombe, M., Gill, P. M. W., Johnson, B. G., Chen, W., Wong, M. W., Gonzalez, C., and Pople, J. A. (2004) GAUSSIAN 03 , revision c.02, Gaussian, Inc., Pittsburgh, PA.
-
(2004)
GAUSSIAN 03, Revision C.02
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery Jr., J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, M.20
Hada, M.21
Ehara, K.22
Toyota, R.23
Fukuda, J.24
Hasegawa, M.25
Ishida, T.26
Nakajima, Y.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Adacmo, C.36
Jaramillo, J.37
Gomperts, R.38
Stratmann, R.E.39
Yazyev, O.40
Austin, A.J.41
Cammi, R.42
Pomelli, C.43
Ochterski, J.44
Ayala, P.Y.45
Morokuma, K.46
Voth, G.A.47
Salvador, P.48
Dannenberg, J.J.49
Zakrzewski, V.G.50
Dapprich, S.51
Daniels, A.D.52
Strain, M.C.53
Farkas, O.54
Malick, D.K.55
Rabuck, A.D.56
Clifford, K.57
Cioslowki, J.58
Stefanov, B.B.59
Liu, G.60
Liashenko, A.61
Piskorz, P.62
Komaromi, I.63
Martin, R.L.64
Fox, D.J.65
Keith, T.66
Al-Laham, M.A.67
Peng, C.Y.68
Nanayakkara, A.69
Challacombe, M.70
Gill, P.M.W.71
Johnson, B.G.72
Chen, W.73
Wong, M.W.74
Gonzalez, C.75
Pople, J.A.76
more..
-
46
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
Becke, A. D. (1993) Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648-5652.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
47
-
-
84961985847
-
Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model
-
Barone, V., and Cossi, M. (1998) Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model. J. Phys. Chem. A 102, 1995-2001.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 1995-2001
-
-
Barone, V.1
Cossi, M.2
-
48
-
-
84961980743
-
COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
-
Klamt, A., and Schuurmann, G. J. (1993) COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J. Chem. Soc., Perkin Trans. 2, 799-805.
-
(1993)
J. Chem. Soc., Perkin Trans.
, vol.2
, pp. 799-805
-
-
Klamt, A.1
Schuurmann, G.J.2
-
49
-
-
62149106443
-
-
Tomasi, J., Mennucci, B., and Cancès, M. T. (1991) THEOCHEM 464, 464.
-
(1991)
THEOCHEM
, vol.464
, pp. 464
-
-
Tomasi, J.1
Mennucci, B.2
Cancès, M.T.3
-
50
-
-
0031209054
-
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
-
Cancès, M. T., Mennucci, B., and Tomasi, J. (1997) A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics. J. Chem. Phys. 107, 3032-3041.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 3032-3041
-
-
Cancès, M.T.1
Mennucci, B.2
Tomasi, J.3
-
51
-
-
84961979198
-
Continuum solvation models: A new approach to the problem of solute's charge distribution and cavity boundaries
-
Mennucci, B., and Tomasi, J. (1997) Continuum solvation models: A new approach to the problem of solute's charge distribution and cavity boundaries. J. Chem. Phys. 106, 5151-5158.
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 5151-5158
-
-
Mennucci, B.1
Tomasi, J.2
-
52
-
-
0031553301
-
Evaluation of solvent effects in isotropic and anisotropic dielectrics and in ionic solutions with a unified integral equation method: Theoretical bases, computational implementation, and numerical applications
-
Mennucci, B., Cancès, M. T., and Tomasi, J. (1997) Evaluation of solvent effects in isotropic and anisotropic dielectrics and in ionic solutions with a unified integral equation method: Theoretical bases, computational implementation, and numerical applications. J. Phys. Chem. B 101, 10506-10517.
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 10506-10517
-
-
Mennucci, B.1
Cancès, M.T.2
Tomasi, J.3
-
53
-
-
84961986752
-
New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution
-
Cossi, M., Scalmani, G., Rega, N., and Barone, V. (2002) New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution. J. Chem. Phys. 117, 43-54.
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 43-54
-
-
Cossi, M.1
Scalmani, G.2
Rega, N.3
Barone, V.4
-
54
-
-
0033581989
-
Calculation of hydration entropies of hydrophobic, polar, and ionic solutes in the framework of the Langevin dipole solvation model
-
Florián, J., and Warshel, A. (1999) Calculation of hydration entropies of hydrophobic, polar, and ionic solutes in the framework of the Langevin dipole solvation model. J. Phys. Chem. B 103, 10282-10288.
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 10282-10288
-
-
Florián, J.1
Warshel, A.2
-
55
-
-
0042041206
-
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
-
Rappé, A. K., Casewit, C. J., Colwell, K. S., Goddard, W. A.III, and Skiff, W. M. (1992) UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 114, 10024-10035.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 10024-10035
-
-
Rappé, A.K.1
Casewit, C.J.2
Colwell, K.S.3
Goddard III, W.A.4
Skiff, W.M.5
-
56
-
-
33645212804
-
The time required for water attack at the phosphorus atom of simple phosphodiesters and of DNA
-
Schroeder, G. K., Lad, C., Wyman, P., Williams, N. H., and Wolfenden, R. (2006) The time required for water attack at the phosphorus atom of simple phosphodiesters and of DNA. Proc. Natl. Acad. Sci. U.S.A. 103, 4052-4055.
-
(2006)
Proc. Natl. Acad. Sci. U.S.A.
, vol.103
, pp. 4052-4055
-
-
Schroeder, G.K.1
Lad, C.2
Wyman, P.3
Williams, N.H.4
Wolfenden, R.5
-
57
-
-
84986492477
-
Atomic charges derived from semiempirical methods
-
Besler, B. H., Merz, K. M.Jr., and Kollman, P. A. (1990) Atomic charges derived from semiempirical methods. J. Comput. Chem. 11, 431-439.
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 431-439
-
-
Besler, B.H.1
Merz Jr., K.M.2
Kollman, P.A.3
-
58
-
-
84986468608
-
An approach to computing electrostatic charges for molecules
-
Singh, U. C., and Kollman, P. A. (1984) An approach to computing electrostatic charges for molecules. J. Comput. Chem. 5, 129-145.
-
(1984)
J. Comput. Chem.
, vol.5
, pp. 129-145
-
-
Singh, U.C.1
Kollman, P.A.2
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