-
1
-
-
2342661368
-
An ab initio approach to the calculation of current-voltage characteristics of programmable molecular devices
-
Nov.
-
J.M. Seminario, L. E.Cordova, and P. A. Derosa, "An ab initio approach to the calculation of current-voltage characteristics of programmable molecular devices," Proc. IEEE, vol.91, no.11, pp. 1958-1975, Nov. 2003.
-
(2003)
Proc. IEEE
, vol.91
, Issue.11
, pp. 1958-1975
-
-
Seminario, J.M.1
Cordova, L.E.2
Derosa, P.A.3
-
2
-
-
26444442487
-
Scenarios for molecular-level signalprocessing
-
Oct.
-
J.M. Seminario, L. Yan, and Y. Ma, "Scenarios for molecular-level signalprocessing," Proc. IEEE, vol.93, no.10, pp. 1753-1764, Oct. 2005.
-
(2005)
Proc. IEEE
, vol.93
, Issue.10
, pp. 1753-1764
-
-
Seminario, J.M.1
Yan, L.2
Ma, Y.3
-
3
-
-
77956633151
-
Analysis of nano andmolecular arrays of negative differential resistance devices for sensing and electronics
-
Sep.
-
A. J. Gimenez, G. Luna-Barcenas, and J. M. Seminario, "Analysis of nano andmolecular arrays of negative differential resistance devices for sensing and electronics," IEEE Sens., vol.9, no.9, pp. 1136-1141, Sep. 2009.
-
(2009)
IEEE Sens.
, vol.9
, Issue.9
, pp. 1136-1141
-
-
Gimenez, A.J.1
G. Luna-Barcenas2
Seminario, J.M.3
-
4
-
-
44649171571
-
A DNA sensor for sequencing and mismatches based on electron transport through Watson-Crick and non-Watson-Crick base pairs
-
Jun.
-
L. A. Juaregui and J. M. Seminario, "A DNA sensor for sequencing and mismatches based on electron transport through Watson-Crick and non-Watson-Crick base pairs," IEEE Sens., vol.8, no.6, pp. 803-814, Jun. 2008.
-
(2008)
IEEE Sens.
, vol.8
, Issue.6
, pp. 803-814
-
-
Juaregui, L.A.1
Seminario, J.M.2
-
5
-
-
33845738315
-
The nanocell: A chemically assembled molecular electronic circuit
-
Dec.
-
J. M. Seminario, Y. Ma, and V. Tarigopula, "The nanocell: A chemically assembled molecular electronic circuit," IEEE Sens., vol.6, no.6, pp. 1614-1626, Dec. 2006.
-
(2006)
IEEE Sens.
, vol.6
, Issue.6
, pp. 1614-1626
-
-
Seminario, J.M.1
Ma, Y.2
Tarigopula, V.3
-
6
-
-
77951621073
-
A novel enzyme biosensor for glucose based on rhodanine derivative chemiluminescence system andmesoporous hollow silica microspheres receptor
-
J. Yu, L. Ge, P. Dai, S. Ge, and S. Liu, "A novel enzyme biosensor for glucose based on rhodanine derivative chemiluminescence system andmesoporous hollow silica microspheres receptor," Biosens. Bioelectron., vol.25, no.9, pp. 2065-2070, 2010.
-
(2010)
Biosens. Bioelectron.
, vol.25
, Issue.9
, pp. 2065-2070
-
-
Yu, J.1
Ge, L.2
Dai, P.3
Ge, S.4
Liu, S.5
-
7
-
-
77951476337
-
Capacitive electrolyte-insulator-semiconductor structures functionalised with a polyelectrolyte/enzyme multilayer: New strategy for enhanced field-effect biosensing
-
M. H. Abouzar, A. Poghossian, J. R. Siqueira, Jr., O. N. Oliveira, Jr., W. Moritz, and M. J. Schöning, "Capacitive electrolyte-insulator- semiconductor structures functionalised with a polyelectrolyte/enzyme multilayer: New strategy for enhanced field-effect biosensing," Phys.Status Solidi A, vol.207, no.4, pp. 884-890, 2010.
-
(2010)
Phys. Status Solidi A
, vol.207
, Issue.4
, pp. 884-890
-
-
Abouzar, M.H.1
Poghossian, A.2
Siqueira Jr., J.R.3
Oliveira Jr., O.N.4
Moritz, W.5
Schöning, M.J.6
-
8
-
-
77951091723
-
A high-performance VEGF aptamer functionalized polypyrrole nanotube biosensor
-
O. S. Kwon, S. J. Park, and J. Jang, "A high-performance VEGF aptamer functionalized polypyrrole nanotube biosensor," Biomaterials, vol.31,no. 17, pp. 4740-4747, 2010.
-
(2010)
Biomaterials
, vol.31
, Issue.17
, pp. 4740-4747
-
-
Kwon, O.S.1
Park, S.J.2
Jang, J.3
-
9
-
-
77952580829
-
A general excimer signaling approach for aptamer sensors
-
C. Wu, L. Yan, C. Wang, H. Lin, C. Wang, X. Chen, and C. J. Yang, "A general excimer signaling approach for aptamer sensors," Biosens. Bioelectron., vol.25, no.10, pp. 2232-2237, 2010.
-
(2010)
Biosens. Bioelectron.
, vol.25
, Issue.10
, pp. 2232-2237
-
-
Wu, C.1
Yan, L.2
Wang, C.3
Lin, H.4
Wang, C.5
Chen, X.6
Yang, C.J.7
-
10
-
-
70449528663
-
Specific biosensing using carbon nanotubes functionalized with gold nanoparticle-antibody conjugates
-
S. Mao, G. Lu, K. Yu, and J. Chen, "Specific biosensing using carbon nanotubes functionalized with gold nanoparticle-antibody conjugates," Carbon, vol.48, pp. 479-486, 2010.
-
Carbon
, vol.48
, Issue.2010
, pp. 479-486
-
-
Mao, S.1
Lu, G.2
Yu, K.3
Chen, J.4
-
11
-
-
77956623619
-
-
MSDS 2,4,6-trinitrotoluene (TNT) CASRN 118-96-97," United States Environmental Protection Agency. (2010, Jul. 29). [Online]. Available
-
"MSDS 2,4,6-trinitrotoluene (TNT) CASRN 118-96-97," United States Environmental Protection Agency. (2010, Jul. 29). [Online]. Available: http://www.epa.gov/iris/subst/0269.htm
-
-
-
-
12
-
-
0037170257
-
Environmental fate of explosives
-
J. C. Pennington and J. M. Brannon, "Environmental fate of explosives," Thermochimica Acta, vol.384, pp. 163-172, 2002.
-
(2002)
Thermochimica Acta
, vol.384
, pp. 163-172
-
-
Pennington, J.C.1
Brannon, J.M.2
-
13
-
-
0344012213
-
A programmable molecular diode driven by charge-induced conformational changes
-
P. A. Derosa, S. Guda, and J. M. Seminario, "A programmable molecular diode driven by charge-induced conformational changes," J. Amer. Chem. Soc., vol.125, pp. 14240-14241, 2003.
-
(2003)
J. Amer. Chem. Soc.
, vol.125
, pp. 14240-14241
-
-
Derosa, P.A.1
Guda, S.2
Seminario, J.M.3
-
14
-
-
0034837070
-
Atheoretical analysis of metal-molecule contacts
-
J. M. Seminario, C. D. L. Cruz, and P. A. Derosa, "Atheoretical analysis of metal-molecule contacts," J. Amer. Chem. Soc., vol.123, pp. 5616-5617, 2001.
-
(2001)
J. Amer. Chem. Soc.
, vol.123
, pp. 5616-5617
-
-
Seminario, J.M.1
C. Cruz, D.L.2
Derosa, P.A.3
-
15
-
-
0035852117
-
Molecular gain in a thiotolane system
-
Dec.
-
J. M. Seminario and P. A. Derosa, "Molecular gain in a thiotolane system," J. Amer. Chem. Soc., vol.123, pp. 12418-12419, Dec. 12, 2001.
-
(2001)
J. Amer. Chem. Soc.
, vol.123
, Issue.12
, pp. 12418-12419
-
-
Seminario, J.M.1
Derosa, P.A.2
-
16
-
-
0037019665
-
Theoretical interpretation of switching in experiments with single molecules
-
J. M. Seminario, P. A. Derosa, and J. L. Bastos, "Theoretical interpretation of switching in experiments with single molecules," J. Amer. Chem. Soc., vol.124, pp. 10266-10267, 2002.
-
(2002)
J. Amer. Chem. Soc.
, vol.124
, pp. 10266-10267
-
-
Seminario, J.M.1
Derosa, P.A.2
Bastos, J.L.3
-
17
-
-
2342480481
-
A molecular device operating at terahertz frequencies
-
Mar.
-
J. M. Seminario, P. A. Derosa, L. E. Cordova, and B. H. Bozard, "A molecular device operating at terahertz frequencies," IEEE Trans. Nanotech., vol.3, no.1, pp. 215-218, Mar. 2004.
-
(2004)
IEEE Trans. Nanotech.
, vol.3
, Issue.1
, pp. 215-218
-
-
Seminario, J.M.1
Derosa, P.A.2
Cordova, L.E.3
Bozard, B.H.4
-
18
-
-
0031771290
-
Oxygen-insensitive nitroreductases: Analysis of the roles of NfsA and NfsB in development of resistance to 5-nitrofuran derivativesin Escherichia coli
-
J. Whiteway, P. Koziarz, J. Veall, N. Sandhu, P. Kumar, B. Hoecher, and I. B. Lambert, "Oxygen-insensitive nitroreductases: Analysis of the roles of NfsA and NfsB in development of resistance to 5-nitrofuran derivativesin Escherichia coli," J. Bacteriol., vol.180, pp. 5529-5539, 1998.
-
(1998)
J. Bacteriol.
, vol.180
, pp. 5529-5539
-
-
Whiteway, J.1
Koziarz, P.2
Veall, J.3
Sandhu, N.4
Kumar, P.5
Hoecher, B.6
Lambert, I.B.7
-
19
-
-
67649825722
-
Fre is the major flavin reductase supporting bioluminescence from Vibrio harveyi luciferase in Escherichia coli
-
Z. T. Campbell and T. O. Baldwin, "Fre is the major flavin reductase supporting bioluminescence from Vibrio harveyi luciferase in Escherichia coli," J. Biol. Chem., vol.284, pp. 8322-8328, 2009.
-
(2009)
J. Biol. Chem.
, vol.284
, pp. 8322-8328
-
-
Campbell, Z.T.1
Baldwin, T.O.2
-
20
-
-
18244376061
-
Reductive transformation of TNT by Escherichia coli: Pathway description
-
DOI 10.1007/s00253-004-1736-x
-
H. Yin, T. K. Wood, and B. F. Smets, "Reductive transformation of TNT by Escherichia coli: Pathway description," Appl. Microbiol. Biotechnol., vol.67, pp. 397-404, 2005. (Pubitemid 40684742)
-
(2005)
Applied Microbiology and Biotechnology
, vol.67
, Issue.3
, pp. 397-404
-
-
Yin, H.1
Wood, T.K.2
Smets, B.F.3
-
21
-
-
0035951874
-
Structure and site-directed mutagenesis of a flavoprotein from Escherichia coli that reduces nitrocompounds
-
T. Kobori, H. Sasaki,W. C. Lee, S. Zenno, K. Saigo, M. E. P. Murphy, and M. Tanokura, "Structure and site-directed mutagenesis of a flavoprotein from Escherichia coli that reduces nitrocompounds," J. Biol. Chem., vol.276, pp. 2816-2823, 2001.
-
(2001)
J. Biol. Chem.
, vol.276
, pp. 2816-2823
-
-
Kobori, T.1
Lee, H.2
Sasaki, W.C.3
Zenno, S.4
Saigo, K.5
Murphy, M.E.P.6
Tanokura, M.7
-
22
-
-
0029745672
-
Biochemical characterization of NfsA, the Escherichia coli major nitroreductase exhibiting a high amino acid sequence homology to Frp, a Vibrio harveyi flavin oxidoreductase
-
S. Zenno, H. Koike, A. N. Kumar, R. Jayaraman, M. Tanokura, and K. Saigo, "Biochemical characterization of NfsA, the Escherichia coli major nitroreductase exhibiting a high amino acid sequence homology to Frp, a Vibrio harveyi flavin oxidoreductase," J. Bacteriol., vol.178, pp. 4508-4514, 1996.
-
(1996)
J. Bacteriol.
, vol.178
, pp. 4508-4514
-
-
Zenno, S.1
Koike, H.2
Kumar, A.N.3
Jayaraman, R.4
Tanokura, M.5
Saigo, K.6
-
23
-
-
0031952137
-
Conversion of NfsA, the major Escherichia coli nitroreductase, to a flavin reductase with an activity similar to that of Frp, a flavin reductase in Vibrio harveyi, by a single amino acid substitution
-
S. Zenno, T. Kobori, M. Tanokura, and K. Saigo, "Conversion of NfsA, the major Escherichia coli nitroreductase, to a flavin reductase with an activity similar to that of Frp, a flavin reductase in Vibrio harveyi, by a single amino acid substitution," J. Bacteriol., vol.180, pp. 422-425, 1998.
-
(1998)
J. Bacteriol.
, vol.180
, pp. 422-425
-
-
Zenno, S.1
Kobori, T.2
Tanokura, M.3
Saigo, K.4
-
24
-
-
40149103095
-
Expression and characterization of the TNT nitroreductase of pseudomonas sp. HK-6 in Escherichia coli
-
B.-U. Lee, S.-C. Park, Y.-S. Cho, H.-Y. Kahng, and K.-H. Oh, "Expression and characterization of the TNT nitroreductase of pseudomonas sp. HK-6 in Escherichia coli," Curr. Microbiol., vol.56, pp. 386-390, 2008.
-
(2008)
Curr. Microbiol.
, vol.56
, pp. 386-390
-
-
Lee, B.-U.1
Park, S.-C.2
Cho, Y.-S.3
Kahng, H.-Y.4
Oh, K.-H.5
-
25
-
-
34648830900
-
Azoreductase from rhodobacter sphaeroides AS1.1737 is a flavodoxin that also functions as nitroreductase and flavin mononucleotide reductase
-
G. Liu, J. Zhou, H. Lv, X. Xiang, J. Wang, M. Zhou, and Y. Qv, "Azoreductase from rhodobacter sphaeroides AS1.1737 is a flavodoxin that also functions as nitroreductase and flavin mononucleotide reductase," Appl. Microbiol. Biotechnol., vol.76, pp. 1271-1279, 2007
-
(2007)
Appl. Microbiol. Biotechnol.
, vol.76
, pp. 1271-1279
-
-
Liu, G.1
Zhou, J.2
Lv, H.3
Xiang, X.4
Wang, J.5
Zhou, M.6
Qv, Y.7
-
26
-
-
34248590170
-
Escherichia coli has multiple enzymes that attack TNT and release nitrogen for growth
-
M. M. González-Pérez, P. V. Dillewijn, R.-M. Wittich, and J. L. Ramos, "Escherichia coli has multiple enzymes that attack TNT and release nitrogen for growth," Environ. Microbiol., vol.9, pp. 1535-1540, 2007.
-
(2007)
Environ. Microbiol.
, vol.9
, pp. 1535-1540
-
-
González-Pérez, M.M.1
Dillewijn, P.V.2
Wittich, R.-M.3
Ramos, J.L.4
-
27
-
-
26444484280
-
Promising strategies for the mineralisation of 2,4,6-trinitrotoluene
-
B. Stenuit, L. Eyers, S. E. Fantroussi, and S. N. Agathos, "Promising strategies for the mineralisation of 2,4,6-trinitrotoluene, " Rev. Environ. Sci. Biotechnol., vol.4, pp. 39-60, 2005.
-
(2005)
Rev. Environ. Sci. Biotechnol.
, vol.4
, pp. 39-60
-
-
Stenuit, B.1
Eyers, L.2
Fantroussi, S.E.3
Agathos, S.N.4
-
28
-
-
0032519573
-
Bamberger rearrangement during TNT metabolism by Clostridium acetobutylicum
-
J. B. Hughes, C.Wang, K. Yesland, A. Richardson, R. Bhadra, G. Bennett, and F. Rudolph, "Bamberger rearrangement during TNT metabolism by Clostridium acetobutylicum," Environ. Sci. Technol., vol.32, pp. 494-500, 1998.
-
(1998)
Environ. Sci. Technol.
, vol.32
, pp. 494-500
-
-
Hughes, J.B.1
Wang, C.2
Yesland, K.3
Richardson, A.4
Bhadra, R.5
Bennett, G.6
Rudolph, F.7
-
29
-
-
77952885870
-
Protein engineering of microbial enzymes
-
D. Böttcher and U. T. Bornscheuer, "Protein engineering of microbial enzymes," Curr. Opin. Microbiol., vol.13, pp. 1-9, 2010.
-
Curr. Opin. Microbiol.
, vol.13
, Issue.2010
, pp. 1-9
-
-
Böttcher, D.1
Bornscheuer, U.T.2
-
30
-
-
59449108061
-
Engineering cytochrome P450 enzymes for improved activity towards biomimetic 14-NADH cofactors
-
J. D. Ryan, R. H. Fish, and D. S. Clark, "Engineering cytochrome P450 enzymes for improved activity towards biomimetic 1,4-NADH cofactors," ChemBioChem, vol.9, pp. 2579-2582, 2008.
-
(2008)
ChemBioChem
, vol.9
, pp. 2579-2582
-
-
Ryan, J.D.1
Fish, R.H.2
Clark, D.S.3
-
31
-
-
72549102591
-
Catalytic molecularly imprinted polymer membranes: Development of the biomimetic sensor for phenols detection
-
T. A. Sergeyeva, O. A. Slinchenko, L. A. Gorbach, V. F. Matyushov, O. O. Brovko, S. A. Piletsky, L. M. Sergeeva, and G. V. Elska, "Catalytic molecularly imprinted polymer membranes: Development of the biomimetic sensor for phenols detection," Anal. Chim. Acta, vol.659, pp. 274-279, 2010.
-
Anal. Chim. Acta
, vol.659
, Issue.2010
, pp. 274-279
-
-
Sergeyeva, T.A.1
Slinchenko, O.A.2
Gorbach, L.A.3
Matyushov, V.F.4
Brovko, O.O.5
Piletsky, S.A.6
Sergeeva, L.M.7
Elska, G.V.8
-
32
-
-
36849074663
-
A catalytically active molecularly imprinted polymer that mimics peroxidase based on hemin: Application to the determination of p-aminophenol
-
W. D. J. Rodrigues-Santos, P. Rodrigues-Lima, C. R. Teixeira-Tarley, and L. Tatsuo-Kubota, "A catalytically active molecularly imprinted polymer that mimics peroxidase based on hemin: Application to the determination of p-aminophenol," Anal. Bioanal. Chem., vol.389, pp. 1919-1929, 2007.
-
(2007)
Anal. Bioanal. Chem.
, vol.389
, pp. 1919-1929
-
-
Rodrigues-Santos, W.D.J.1
Rodrigues-Lima, P.2
Teixeira-Tarley, C.R.3
Tatsuo-Kubota, L.4
-
33
-
-
0141704726
-
-
Pittsburgh, PA: Gaussian
-
M. J. Frisch,G.W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, T. Vreven, Jr., K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson,W. Chen,M.W.Wong, C. Gonzalez, and J. A. Pople, Gaussian-2003, Revision C.2 or D.01. Pittsburgh, PA: Gaussian, 2003.
-
(2003)
Gaussian-2003, Revision C.2 or D.01
-
-
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, J.A.7
Vreven Jr., 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, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.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
Adamo, 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.W.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
Raghavachari, K.57
Foresman, J.B.58
Ortiz, J.V.59
Cui, Q.60
Baboul, A.G.61
Clifford, S.62
Cioslowski, J.63
Stefanov, B.B.64
Liu, G.65
Liashenko, A.66
Piskorz, P.67
Komaromi, I.68
Martin, R.L.69
Fox, D.J.70
Keith, T.71
Al-Laham, M.A.72
Peng, C.Y.73
Nanayakkara, A.74
Challacombe, M.75
P. Gill, M.W.76
Johnson, B.77
Chen, W.78
Wong, M.W.79
Gonzalez, C.80
Pople, J.A.81
more..
-
34
-
-
11144255959
-
Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing
-
A. D. Becke, "Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing," J. Chem. Phys., vol.104, pp. 1040-1046, 1996.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 1040-1046
-
-
Becke, A.D.1
-
35
-
-
4243553426
-
Density-functional exchange-energy approximation with correct asmptotic behavior
-
A. D. Becke, "Density-functional exchange-energy approximation with correct asmptotic behavior," Phys. Rev. A, vol.38, pp. 3098-3100, 1988.
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
36
-
-
2842565972
-
Generalized gradient approximation for the exchange-correlation hole of a many-electron system
-
J. P. Perdew,K. Burke, andY.Wang, "Generalized gradient approximation for the exchange-correlation hole of a many-electron system," Phys. Rev. B, vol.54, pp. 16533-16539, 1996.
-
(1996)
Phys. Rev. B
, vol.54
, pp. 16533-16539
-
-
Perdew, J.P.1
Burke, K.2
Wang, Y.3
-
37
-
-
4243943295
-
Generalized gradient approximation made simple
-
J. P. Perdew, K. Burke, and M. Ernzerhof, "Generalized gradient approximation made simple," Phys. Rev. Lett., vol.77, pp. 3865-3868, 1996.
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
38
-
-
33645898818
-
Accurate and simple analytic representation of the electron-gas correlation energy
-
J. P. Perdew and Y. Wang, "Accurate and simple analytic representation of the electron-gas correlation energy," Phys. Rev. B, vol.45, pp. 13244-13249, 1992.
-
(1992)
Phys. Rev. B
, vol.45
, pp. 13244-13249
-
-
Perdew, J.P.1
Wang, Y.2
-
40
-
-
2442481958
-
Using redundant internal coordinates to optimize equilibrium geometries and transition states
-
C. Peng, P. Y. Ayala, H. B. Schlegel, and M. J. Frisch, "Using redundant internal coordinates to optimize equilibrium geometries and transition states," J. Comput. Chem., vol.17, pp. 49-56, 1996.
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 49-56
-
-
Peng, C.1
Ayala, P.Y.2
Schlegel, H.B.3
Frisch, M.J.4
-
42
-
-
0036026620
-
The fundamental nature and role of the electrostatic potential in atoms and molecules
-
P. Politzer and J. S. Murray, "The fundamental nature and role of the electrostatic potential in atoms and molecules," Theor. Chem. Accts., vol.108, pp. 134-142, 2002.
-
(2002)
Theor. Chem. Accts.
, vol.108
, pp. 134-142
-
-
Politzer, P.1
Murray, J.S.2
-
43
-
-
33846276210
-
Cascade configuration of logical gates processing information encoded in molecular potentials
-
J. M. Seminario and L. Yan, "Cascade configuration of logical gates processing information encoded in molecular potentials," Int. J. Quantum Chem., vol.107, pp. 754-761, 2007.
-
(2007)
Int. J. Quantum Chem.
, vol.107
, pp. 754-761
-
-
Seminario, J.M.1
Yan, L.2
-
44
-
-
33645984591
-
Encoding information using molecular vibronics
-
L. Yan, Y. Ma, and J. M. Seminario, "Encoding information using molecular vibronics," J. Nanosci. Nanotechnol., vol.6, pp. 1-10, 2006.
-
(2006)
J. Nanosci. Nanotechnol.
, vol.6
, pp. 1-10
-
-
Yan, L.1
Ma, Y.2
Seminario, J.M.3
-
45
-
-
33751307853
-
Molecular electrostatic potential devices on graphite and silicon surfaces
-
N. L. Rangel and J. M. Seminario, "Molecular electrostatic potential devices on graphite and silicon surfaces," J. Phys. Chem. A, vol.110, pp. 12298-12302, 2006.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 12298-12302
-
-
Rangel, N.L.1
Seminario, J.M.2
-
46
-
-
0030570285
-
Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory
-
R. Bauernschmitt and R. Ahlrichs, "Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory," Chem. Phys. Lett., vol.256, pp. 454-464, 1996.
-
(1996)
Chem. Phys. Lett.
, vol.256
, pp. 454-464
-
-
Bauernschmitt, R.1
Ahlrichs, R.2
-
47
-
-
0000287603
-
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
-
M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, "Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold," J. Chem. Phys., vol.108, pp. 4439-4449, 1998.
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 4439-4449
-
-
Casida, M.E.1
Jamorski, C.2
Casida, K.C.3
Salahub, D.R.4
-
48
-
-
84961980477
-
Quantummechanical continuum solvation models
-
J. Tomasi, B. Mennucci, and R. Cammi, "Quantummechanical continuum solvation models," Chem. Rev., vol.105, pp. 2999-3093, 2005.
-
(2005)
Chem. Rev.
, vol.105
, pp. 2999-3093
-
-
Tomasi, J.1
Mennucci, B.2
Cammi, R.3
-
49
-
-
84962428823
-
The IEF version of the PCM solvationmethod: An overviewof a newmethod addressed to study molecular solutes at the QMab initio level
-
J. Tomasi, B.Mennucci, and E. Cances, "The IEF version of the PCM solvationmethod: An overviewof a newmethod addressed to study molecular solutes at the QMab initio level," J. Molec. Struct., vol.464, pp. 211-226, 1999.
-
(1999)
J. Molec. Struct.
, vol.464
, pp. 211-226
-
-
Tomasi, J.1
Mennucci, B.2
Cances, E.3
-
50
-
-
0002467378
-
Fast parallel algorithms for short-range molecular dynamics
-
S. J. Plimpton, "Fast parallel algorithms for short-range molecular dynamics," J. Comp. Phys., vol.117, pp. 1-19, 1997.
-
(1997)
J. Comp. Phys.
, vol.117
, pp. 1-19
-
-
Plimpton, S.J.1
-
51
-
-
84986512474
-
CHARMM: A Program for macromolecular energy, minimization, and dynamics calculations
-
B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus, "CHARMM: A Program for macromolecular energy, minimization, and dynamics calculations," J. Comp. Chem., vol.4, pp. 187-217, 1983.
-
(1983)
J. Comp. Chem.
, vol.4
, pp. 187-217
-
-
Brooks, B.R.1
Bruccoleri, R.E.2
Olafson, B.D.3
States, D.J.4
Swaminathan, S.5
Karplus, M.6
-
52
-
-
6344260593
-
An all-atom empirical energy function for the simulation of nucleic acids
-
J. Alexander, D.MacKerell, J.Wiórkiewicz-Kuczera, andM.Karplus, "An all-atom empirical energy function for the simulation of nucleic acids," J. Amer. Chem. Soc., vol.117, pp. 11946-11975, 1995.
-
(1995)
J. Amer. Chem. Soc.
, vol.117
, pp. 11946-11975
-
-
Alexander, J.1
MacKerell, D.2
Wisórkiewicz-Kuczera, J.3
Karplus, M.4
-
53
-
-
0037316987
-
Flexibility analysis of enzyme active sites by crystallographic temperature factors
-
Z. Yuan, J. Zhao, and Z.-X.Wang1, "Flexibility analysis of enzyme active sites by crystallographic temperature factors," Protein Eng., vol.16, pp. 109-114, 2003.
-
(2003)
Protein Eng.
, vol.16
, pp. 109-114
-
-
Yuan, Z.1
Zhao, J.2
Wang, Z.-X.3
-
54
-
-
0031439702
-
Analysis of temperature factor distribution in high-resolution protein structures
-
S. Parthasarathy and M. R. N. Murthy, "Analysis of temperature factor distribution in high-resolution protein structures," Protein Sci., vol.6, pp. 2561-2567, 1997.
-
(1997)
Protein Sci.
, vol.6
, pp. 2561-2567
-
-
Parthasarathy, S.1
Murthy, M.R.N.2
-
55
-
-
34248523175
-
DFprot: Awebtool for predicting local chain deformability
-
J. I. Garzon, J.Kovacs,R.Abagyan, and P.Chacon, "DFprot:Awebtool for predicting local chain deformability," Bioinformatics, vol.23, pp. 901-902, 2007.
-
(2007)
Bioinformatics
, vol.23
, pp. 901-902
-
-
Garzon, J.I.1
Kovacs, J.2
Abagyan, R.3
Chacon, P.4
-
56
-
-
4043116913
-
Predictions of protein flexibility: First-order measures
-
J. A. Kovacs, P. Chacón, and R. Abagyan, "Predictions of protein flexibility: First-order measures," Proteins: Struct., Funct., Bioinformatics, vol.56, pp. 661-668, 2004.
-
(2004)
Proteins: Struct., Funct., Bioinformatics
, vol.56
, pp. 661-668
-
-
Kovacs, J.A.1
Chacón, P.2
Abagyan, R.3
-
58
-
-
11644261806
-
Automated docking using a lamarckian genetic algorithm and an empirical binding free energy function
-
G. M. Morris, D. S. Goodsell, R. S. Halliday, R. Huey, W. E. Hart, R. K. Belew, and A. J. Olson, "Automated docking using a lamarckian genetic algorithm and an empirical binding free energy function," J. Comput. Chem., vol.19, pp. 1639-1662, 1998.
-
(1998)
J. Comput. Chem.
, vol.19
, pp. 1639-1662
-
-
Morris, G.M.1
Goodsell, D.S.2
Halliday, R.S.3
Huey, R.4
Hart, W.E.5
Belew, R.K.6
Olson, A.J.7
-
59
-
-
84962409345
-
The mechanism of the radical-anion reduction of 2,4,6-trinitrotoluene: A theoretical insight
-
M.-J. Huang and J. Leszczynski, "The mechanism of the radical-anion reduction of 2,4,6-trinitrotoluene: A theoretical insight," J. Mol. Struct., vol.592, pp. 105-113, 2002.
-
(2002)
J. Mol. Struct.
, vol.592
, pp. 105-113
-
-
M.-J. Huang1
Leszczynski, J.2
-
60
-
-
0001463338
-
Designing substrate specificity by protein engineering of electrostatic interactions
-
J. A. Wells, D. B. Powers, R. R. Bott, T. P. Graycar, and D. A. Estell, "Designing substrate specificity by protein engineering of electrostatic interactions," Biochemistry, vol.84, pp. 1219-1223, 1987.
-
(1987)
Biochemistry
, vol.84
, pp. 1219-1223
-
-
Wells, J.A.1
Powers, D.B.2
Bott, R.R.3
Graycar, T.P.4
Estell, D.A.5
-
61
-
-
0344837306
-
Conservation of electrostatic properties within enzyme families and superfamilies
-
D. R. Livesay, P. Jambeck, A. Rojnuckarin, and S. Subramaniam, "Conservation of electrostatic properties within enzyme families and superfamilies," Biochemistry, vol.42, pp. 3464-3473, 2003.
-
(2003)
Biochemistry
, vol.42
, pp. 3464-3473
-
-
Livesay, D.R.1
Jambeck, P.2
Rojnuckarin, A.3
Subramaniam, S.4
-
62
-
-
0032508631
-
Purification and characterization of wild-type and mutant "Classical" nitroreductases of Salmonella typhimurium
-
M.Watanabe, T. Nishino, K. Takio, T. Sofuni, and T. Nohmi, "Purification and characterization of wild-type and mutant "Classical" nitroreductases of Salmonella typhimurium," J. Biol. Chem., vol. 273, pp. 23922-23928, 1998.
-
(1998)
J. Biol. Chem.
, vol.273
, pp. 23922-23928
-
-
Watanabe, M.1
Nishino, T.2
Takio, K.3
Sofuni, T.4
Nohmi, T.5
-
63
-
-
13944277320
-
Prediction of protein B-factor profiles
-
Z. Yuan, T. L. Bailey, and R. D. Teasdale, "Prediction of protein B-factor profiles," Proteins, vol.158, pp. 905-912, 2005.
-
(2005)
Proteins
, vol.158
, pp. 905-912
-
-
Yuan, Z.1
Bailey, T.L.2
Teasdale, R.D.3
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