Supporting Information - The Royal Society of · Web viewThe pale-yellow solid was redissolved in water and lyophilized overnight (6mg, 80% yield). (max =342nm; (342 = 16778 cm-1(M-1

Supplementary Material (ESI) for Chemical CommunicationsThis journal is © The Royal Society of Chemistry 2001

SUPPORTING INFORMATION:

Materials:

Nucleic Acids. DNA polymers were purchased from Pharmacia Biotech, Inc.

(Piscataway, NJ) and were used without further purification. DNA used include

poly(dA), lot number: 9017836021; poly(dT), lot numbers: 8107834021 and

9107834021; poly(dA)(dT): lot number: 9067860021; Poly(rA): lot number:

7104110011, Poly(rU): lot number: 9034440021;. The concentrations of all the

polymer solutions were determined spectrophotometrically using the following extinction

coefficients (in units of mol of nucleotide/L)-1 cm-1= 8900 for poly(dA), =

9000 for poly(dT), = 6000 for poly(dA)•poly(dT), ), = 9800 for poly(rA),

= 9350 for poly(rU)..

Chemicals: Neomycin B, 1-pyrenebutyric acid N-hydroxysuccinimide ester, 2,4,6-

Triisopropylbenzenesulfonyl chloride, Di-tert-butyl dicarbonate, 2-aminoethanethiol

hydrochloride, 4-dimethyl-aminopyridine and 1-aminopyrene were purchased from Acros

(New Jersey) and were used without further purification. 4M HCl/disoxane was

purchased from Aldrich and was used without further purification. Methylene chloride,

DMF, dioxane were used as received. Pyridine was purified by CaH2 with distillation

before using.


Figure S1. Synthesis of Pyrene-Neomycin

Abbreviations

R = Boc = di-tert-butyldicarbonateTPSCl = 2,4,6-triisopropylbenzenesulfonyl chloride

Neomycin B (1)

NH2CH2CH2SH

NaOEt/EtOH, 12h, rt.50%

OHOHO

NHR O OH

O O

RHN

OHNHR

HOHO O

NHR

ONHRHO

RHN

OHOHONH2

O OH

OHO O

H2N

OHNH2

HOHO O

NH2

ONH2

H2N

OHOHO

NHR O OH

O O

RHN

OHNHR

HOHO O

NHR

ONHR

TIBSO

RHN

OHOHO

NHR O OH

O O

RHN

OHNHR

HOHO O

NHR

ONHR

RHN

SNH2

n=3

SN

H2N

NH2 O

NH2

OHOHO

NH2OH

H2N

OO

OHONH2

HOHO OO

n H

n=3

nH

OOHOHONHR O OH

O O

RHN

OHNHR

HOHO O

NHR

ORHN

RHN

NS

4M HCl/dioxaneHSCH2CH2SH,5min., rt, 80%

TIBSCl, pyridine,rt, 40h, 60%

(Boc)2O, DMF/H2O

Et3N, 5h, 60%

OO

O

O

n

n=3

CH2Cl2, rt, overnight,80%

1a

1b1c

1d

1e


Pyrene-neomycin Synthesis -Experimental

Compound 1a-1c have previously been reported (Kirk, S. R., Luedtke, N. W., Tor, Y., J.

Am. Chem. Soc., 2000, 122, 980-981).

Compound 1d. Compound 1c (70mg, 0.055mmol) and 4-dimethyl-aminopyridine

(1mg) were dissolved in 5ml anhydrous methylene chloride at room temperature. 1-

pyrenebutyric acid N-hydroxysuccinimide ester (64mg, 0.165mmol, 3 equiv.) was added

into the solution. The reaction mixture was kept stirring overnight. Organic solvent was

then removed by vacuum. Flash column chromatography (5% CH3OH in CH2Cl2)

afforded the desired product as a white solid. (62mg, 73%). Rf 0.48 (10% CH 3OH in

CH2Cl2); 1HNMR (500MHz, methanol-d4, 25C): 7.9-8.3 (m, 9H, Acr), 5.48 (br, 1H),

5.37 (1H), 5.13 (1H), 4.92 (1H), 4.23 (1H), 4.09(2H), 3.89 (2H), 3.76 (2H), 3.44-3.56

(6H), 3.0-3.3 (9H), 2.86 (2H), 2.7 (4H), 2.38 (2H), 2.18 (2H), 1.94 (1H), 1.4 (m, 54H).

Compound 1e. Compound 1d (10mg) was dissolved in dioxane (0.6ml, treated over

alumina). 1, 2-ethanedithiol (0.002 ml) was added followed by 4M HCl/dioxane (0.6ml).

The solution was swirled for 5 min by hand upon which a pale yellow precipitate formed.

Further precipitation was induced by adding ether and hexane (0.6ml each). Precipitate

was recovered by centrifugation and several washes with ether and hexane. The pale-

yellow solid was redissolved in water and lyophilized overnight (6mg, 80% yield). max

=342nm; 342 = 16778 cm-1M-1 HRMS (MALDI) m/z [M+2H]+ 946, calcd for

C45H66N7O13S 944.


1H NMR of 1a in CD3OD


1H NMR of 1b in CDCl3


1H NMR of 1c in CD3OD


1H NMR of 1d in CD3OD


0.00.00.50.51.01.01.51.52.02.02.52.53.03.03.53.54.04.04.54.55.05.05.55.56.06.06.56.57.07.07.57.58.08.08.58.59.09.0

1H NMR of 1e in D2O

O

OHOHO

NH2O OH

O O

H2N

OHNH2

HOHO O

NH2

ONH2

H2N

NS

H


MS (MALDI) Spectrum of 1e


0

0.5

1

1.5

2

2.5

0

0.5

1

1.5

2

2.5

200 250 300 350 400 450 500 550

A

Wavelength (nm)

UV spectrum of Pyrene-neomycin

264 = 10956 cm-1M-1; 275 = 19152 cm-1M-1;

326 = 10663 cm-1M-1; 342 = 16778 cm-1M-1.


Melting Curves

UV melting profiles of the poly(dA)2poly(dT) in the presence of 150mM KCl at the indicated ligand concentrations. [DNA]=15M base triplet. Solution conditions: 10 mM sodium cacodylate buffer, 0.5 mM EDTA, pH 7.2. Samples were heated from 20 to 90C at 5 deg/min, the annealing(90-5C) and the melting (5-90C) were conducted at 0.2 deg/min, and the samples were brought back to 20C at a rate of 5 deg/min.

0.18

0.185

0.19

0.195

0.2

0.205

0.21

0 20 40 60 80 100

0 M ligand

71

32

T( C)

A26

0

0.195

0.2

0.205

0.21

0.215

0.22

0.225

0.23

20 30 40 50 60 70 80 90 100

32

71

0.5 M 1-Aminopyrene

A26

0T( C)

0.185

0.19

0.195

0.2

0.205

0.21

0.215

20 30 40 50 60 70 80 90 100

71.1

32

A26

0

T( C)

1 M 1-Aminopyrene

0.185

0.19

0.195

0.2

0.205

0.21

0.215

20 30 40 50 60 70 80 90 100

32.7

71.1

2 M 1-Aminopyrene

T( C)

A26

0


0.18

0.185

0.19

0.195

0.2

0.205

20 30 40 50 60 70 80 90 100

71.4

32.4

T( C)

A26

0

4 M 1-Aminopyrene

0.25

0.26

0.27

0.28

0.29

0.3

0 20 40 60 80 100

32.2

71

T( C)

A26

0

10 M 1-Aminopyrene

0.25

0.26

0.27

0.28

0.29

0.3

0.31

20 30 40 50 60 70 80 90 100

71

32.4

T( C)

A26

0

20 M 1-Aminopyrene



0.2

0.22

0.24

0.26

0.28

0.3

20 30 40 50 60 70 80 90

polydA2polydT with 0 M ligand

A 260

32

70

T(oC)0.22

0.24

0.26

0.28

0.3

0.32

20 30 40 50 60 70 80 90

polydA2polydT with 0.5 M pyrene-7-neo

A 260

T(oC)

36.5

71

0.2

0.22

0.24

0.26

0.28

0.3

0.32

20 30 40 50 60 70 80 90

polydA2polydT with 1M pyrene-7-neo

A 260

T(oC)

43.3

71

0.2

0.22

0.24

0.26

0.28

0.3

0.32

20 30 40 50 60 70 80 90

polydA2polydT with 2M pyrene-7-neoA 26

0

55.6

72.2

T(oC)

0.22

0.24

0.26

0.28

0.3

0.32

0.34

20 30 40 50 60 70 80 90

polydA2poldT with 4M pyrene-7-neo

A 260

59.1

72.6

T(oC)0.39

0.4

0.41

0.42

0.43

0.44

0.45

0.46

0.47

30 40 50 60 70 80

polydA2polydT with 6M pyrene-7-neo

A 260

T(oC)

62

74.2



0.3

0.32

0.34

0.36

0.38

0.4

0.42

24 32 40 48 56 64 72 80


A26

0

T( oC)

33

71

0.32

0.34

0.36

0.38

0.4

0.42

0.44

24 32 40 48 56 64 72 80

polydA2polydT with 0.5 M neomycin

A26

0

34

71

T( oC)

0.3

0.32

0.34

0.36

0.38

0.4

0.42

24 32 40 48 56 64 72 80

polydA2polydT with 1M neomycin

A26

0

35.1

71

T( oC)0.3

0.32

0.34

0.36

0.38

0.4

0.42

24 32 40 48 56 64 72 80


A26

0

36.5

71

T( oC)

0.24

0.26

0.28

0.3

0.32

0.34

0.36

24 32 40 48 56 64 72 80


A26

0

T( oC)

43

72.1

0.34

0.36

0.38

0.4

0.42

0.44

0.46

0.48

0.5

24 32 40 48 56 64 72 80


A26

0

46

72.2

T( oC)


UV melting profiles of the poly(dA)2poly(dT) in the presence of 150mM KCl at the indicated ligand concentrations. [DNA]=15M base triplet. Solution conditions: 10 mM sodium cacodylate buffer, 0.5 mM EDTA, pH 7.2. Samples were heated from 20 to 90C at 5 deg/min, the annealing(90-5C) and the melting (5-90C, curves shown below) were conducted at 0.2 deg/min, and the samples were brought back to 20C at a rate of 5 deg/min.

0.3

0.32

0.34

0.36

0.38

0.4

0.42

24 32 40 48 56 64 72 80


A26

0

T( oC)

33

71

0.3

0.32

0.34

0.36

0.38

0.4

0.42

24 32 40 48 56 64 72 80

polydA2polydT with 0.5 M neo + 0.5 M1-aminopyrene

A26

0

34.5

71

T( oC)

0.3

0.32

0.34

0.36

0.38

0.4

0.42

24 32 40 48 56 64 72 80

polydA2polydT with 1 M neo+ 1 M 1-aminopyrene

A26

0

T( oC)

36

71

0.34

0.36

0.38

0.4

0.42

0.44

0.46

0.48

0.5

24 32 40 48 56 64 72 80

polydA2polydT with 2 M neo + 2 M 1-aminopyrene

A26

0

72.8

40

T( oC)

0.32

0.34

0.36

0.38

0.4

0.42

24 32 40 48 56 64 72 80

polydA2polydT with 4 M neo+4 M 1-aminopyrene

A26

0

43

71

T( oC)

49

0.32

0.34

0.36

0.38

0.4

0.42

24 32 40 48 56 64 72 80

polydA2polydT with 6 M neo+ 6 M 1-aminopyrene

A26

0

49

71

T( oC)

53


UV melting profiles (287nm) of the poly(rA)poly(rU) and poly(rA)2poly(rU) in the presence of 35mM NaCl at the indicated ligand concentrations. [RNA]=30M base triplet. Solution conditions: 10 mM sodium cacodylate buffer, 0.1 mM EDTA, pH 6.8. Samples were heated from 20 to 90C at 0.2 deg/min.

0.28

0.285

0.29

0.295

0.3

0.305

0.31

0.315

0.32

20 25 30 35 40 45 50 55 60

polyrApolyrU with 0M ligand

A28

7

T( oC)

48.0

0.3

0.35

20 25 30 35 40 45 50 55 60

polyrA2polyrU with 0M ligand

A28

7

T( oC)

48

0.29

0.295

0.3

0.305

0.31

0.315

0.32

0.325

0.33

20 25 30 35 40 45 50 55 60

polyrApolyrU with 1M pyrene-7-neo

A28

7 48

T( oC)0.3

0.31

0.32

0.33

0.34

0.35

20 25 30 35 40 45 50 55 60

polyrA2polyrU with 1M pyrene-7-neo

A28

7

48

T( oC)

0.28

0.29

0.3

0.31

0.32

0.33

20 25 30 35 40 45 50 55 60


A28

7 49.2

T( oC)0.31

0.315

0.32

0.325

0.33

0.335

0.34

0.345

0.35

20 25 30 35 40 45 50 55 60


A28

7

50

T( oC)


0.29

0.3

0.31

0.32

0.33

0.34

0.35

20 30 40 50 60 70


A28

7

T( oC)

54.7

0.31

0.32

0.33

0.34

0.35

0.36

0.37

20 30 40 50 60 70


A28

7

T( oC)

55.2



0.34

0.342

0.344

0.346

0.348

0.35

0.352

0.354

20 25 30 35 40 45 50


A28

0

T( oC)0.425

0.43

0.435

0.44

0.445

0.45

20 25 30 35 40 45 50


A26

0

T( oC)

31

0.352

0.354

0.356

0.358

0.36

0.362

0.364

20 25 30 35 40 45 50


A28

0

T( oC)0.425

0.43

0.435

0.44

0.445

20 25 30 35 40 45 50


A28

0

T( oC)

34.1

0.35

0.352

0.354

0.356

0.358

0.36

20 25 30 35 40 45 50


A28

0

T( oC)0.425

0.43

0.435

0.44

0.445

0.45

0.455

0.46

20 25 30 35 40 45 50


A28

0

T( oC)

36.1


0.37

0.375

0.38

0.385

0.39

20 25 30 35 40 45 50 55 60


A28

0

T( oC)0.44

0.45

0.46

0.47

0.48

0.49

20 25 30 35 40 45 50 55 60


A28

0

T( oC)

40.1



0.29

0.3

0.31

0.32

0.33

0.34

0.35

20 25 30 35 40 45 50 55 60


A28

4

T( oC)

48

0.34

0.35

0.36

0.37

0.38

0.39

0.4

20 25 30 35 40 45 50 55 60


A28

4

T( oC)

31.7

48

0.3

0.35

20 25 30 35 40 45 50 55 60


A28

4

48

T( oC)0.35

0.355

0.36

0.365

0.37

0.375

0.38

0.385

0.39

20 25 30 35 40 45 50 55 60


A28

434.9

48.0

T( oC)

0.3

0.35

20 30 40 50 60 70


A28

4

50

T( oC)0.355

0.36

0.365

0.37

0.375

0.38

0.385

0.39

0.395

20 30 40 50 60 70


A28

4

36.1

50.4

T( oC)


0.31

0.32

0.33

0.34

0.35

0.36

0.37

20 30 40 50 60 70


A28

4

T( oC)

55

0.36

0.37

0.38

0.39

0.4

0.41

0.42

20 30 40 50 60 70


A28

4

40.1

T( oC)

55.2



0.34

0.345

0.35

0.355

0.36

20 25 30 35 40 45 50


A28

0

T( oC)0.43

0.435

0.44

0.445

0.45

20 25 30 35 40 45 50


A28

0

T( oC)

35

0.344

0.346

0.348

0.35

0.352

0.354

0.356

0.358

20 24 28 32 36 40 44 48 52

polyrApolyrU with 1M neomycin

A28

0

T( oC)0.425

0.43

0.435

0.44

0.445

20 24 28 32 36 40 44 48 52

polyrA2polyrU with 1M neomycin

A28

0

T( oC)

41

0.35

0.355

0.36

0.365

0.37

0.375

20 25 30 35 40 45 50 55


A28

0

T( oC)0.41

0.42

0.43

0.44

0.45

0.46

20 25 30 35 40 45 50 55


A28

0

T( oC)

43.6


0.33

0.332

0.334

0.336

0.338

0.34

0.342

0.344

20 25 30 35 40 45 50 55 60


A28

0

T( oC)0.405

0.41

0.415

0.42

0.425

0.43

0.435

0.44

30 35 40 45 50 55 60


A28

0

46

T( oC)



0.29

0.3

0.31

0.32

0.33

0.34

20 25 30 35 40 45 50 55 60


A28

4 48

T( oC)0.35

0.36

0.37

0.38

0.39

0.4

20 25 30 35 40 45 50 55 60

polyrA2polyrU with 0 M ligand

A 284

34.5

48.8

T(oC)

0.3

0.31

0.32

0.33

0.34

0.35

20 25 30 35 40 45 50 55 60


51.2

T( oC)

A28

4

0.355

0.36

0.365

0.37

0.375

0.38

0.385

0.39

0.395

20 25 30 35 40 45 50 55 60

polyrA2polyrU with 1 M neomycin

A 284 51.2

T(oC)

41

0.31

0.32

0.33

0.34

0.35

0.36

20 25 30 35 40 45 50 55 60

polyrApolyrU with 2 M neomycin

A 284

T(oC)

52

0.355

0.36

0.365

0.37

0.375

0.38

0.385

0.39

20 25 30 35 40 45 50 55 60


A 284

42.6

51.6

T(oC)


0.295

0.3

0.305

0.31

0.315

0.32

0.325

0.33

0.335

20 25 30 35 40 45 50 55 60

polyrApolyrU with 4 M neomycinA 28

4

T(oC)

53.2

0.35

0.36

0.37

0.38

0.39

0.4

28 32 36 40 44 48 52 56 60


A 284

T(oC)

53.2



0.28

0.285

0.29

0.295

0.3

0.305

0.31

0.315

0.32

20 25 30 35 40 45 50 55 60

polyrApolyrU with 0 M ligand

A 287 48

T(oC)0.3

0.31

0.32

0.33

0.34

0.35

20 25 30 35 40 45 50 55 60


A 287

48.8

T(oC)

0.29

0.295

0.3

0.305

0.31

0.315

0.32

0.325

0.33

20 25 30 35 40 45 50 55 60


A 287

T(oC)

51.2

0.31

0.315

0.32

0.325

0.33

0.335

0.34

0.345

0.35

20 25 30 35 40 45 50 55 60


A 287

51.2

T(oC)

0.29

0.3

0.31

0.32

0.33

0.34

20 25 30 35 40 45 50 55 60


A 287

52

T(oC)0.31

0.315

0.32

0.325

0.33

0.335

0.34

0.345

0.35

20 25 30 35 40 45 50 55 60


A 287

51.2

T(oC)


0.28

0.285

0.29

0.295

0.3

0.305

0.31

0.315

0.32

20 30 40 50 60 70

polyrApolyrU with 4 M neomycinA 28

7

T(oC)

53

0.31

0.32

0.33

0.34

0.35

0.36

0.37

30 35 40 45 50 55 60 65 70


A 287 53.1

T(oC)


UV melting profiles (280nm) of the poly(rA), poly(rU) and poly(rA)2poly(rU) in the presence of 35mM NaCl at the indicated ligand concentrations. [RNA]=30M base triplet. Solution conditions: 10 mM sodium cacodylate buffer, 0.1 mM EDTA, pH 6.8. Samples were heated from 20 to 90C at 0.2 deg/min.

0.322

0.323

0.324

0.325

0.326

0.327

0.328

0.329

0.33

20 25 30 35 40 45 50 55 60


A 280

T(oC)

48

0.41

0.415

0.42

0.425

0.43

0.435

20 25 30 35 40 45 50 55 60


A 280

35

T(oC)

0.334

0.336

0.338

0.34

0.342

0.344

0.346

0.348

0.35

20 25 30 35 40 45 50 55 60

polyrApolyrU with 1M 1-aminopyrene

A 280

48

T(oC)0.42

0.425

0.43

0.435

0.44

0.445

20 25 30 35 40 45 50 55 60

polyrA2polyrU with1M 1-aminopyrene

A 280 35.7

T(oC)

0.335

0.34

0.345

0.35

0.355

20 25 30 35 40 45 50 55 60


A 280

49

T(oC)0.415

0.42

0.425

0.43

0.435

0.44

0.445

20 25 30 35 40 45 50 55 60

polyrA2polyrU with 2M 1-aminopyrene

A 280 35.7

T(oC)


0.32

0.325

0.33

0.335

0.34

0.345

0.35

20 25 30 35 40 45 50 55 60


A 280

48

T(oC)0.43

0.44

0.45

0.46

0.47

0.48

20 25 30 35 40 45 50 55 60


A 280

35.4

T(oC)


UV melting profiles (284 nm) of the poly(rA), poly(rU) and poly(rA)2poly(rU) in the presence of 35mM NaCl at the indicated ligand concentrations. [RNA]=30M base triplet. Solution conditions: 10 mM sodium cacodylate buffer, 0.1 mM EDTA, pH 6.8. Samples were heated from 20 to 90C at 0.2 deg/.

0.27

0.28

0.29

0.3

0.31

0.32

20 25 30 35 40 45 50 55 60


A 284 48

T(oC)0.33

0.34

0.35

0.36

0.37

0.38

20 25 30 35 40 45 50 55 60


A 284

T(oC)

48

34

0.29

0.3

0.31

0.32

0.33

0.34

20 25 30 35 40 45 50 55 60


A 284

T(oC)0.33

0.34

0.35

0.36

0.37

0.38

0.39

20 25 30 35 40 45 50 55 60


A 284

4834.5

T(oC)

0.29

0.3

0.31

0.32

0.33

0.34

20 25 30 35 40 45 50 55 60


A 284

T(oC)0.34

0.35

0.36

0.37

0.38

0.39

20 25 30 35 40 45 50 55 60


A 284

35

48

T(oC)


0.28

0.29

0.3

0.31

0.32

0.33

0.34

20 25 30 35 40 45 50 55 60

polyrApolyrU with4M 1-aminopyrene

A 284

48.1

T(oC)0.35

0.36

0.37

0.38

0.39

0.4

0.41

0.42

0.43

20 25 30 35 40 45 50 55 60


A 284

48

35

T(oC)


UV melting profiles (287 nm)of the poly(rA), poly(rU) and poly(rA)2poly(rU) in the presence of 35mM NaCl at the indicated ligand concentrations. [RNA]=30M base triplet. Solution conditions: 10 mM sodium cacodylate buffer, 0.1 mM EDTA, pH 6.8. Samples were heated from 20 to 90C at 0.2 deg/min and the samples were brought back to 5C at a rate of 5 deg/min.

0.26

0.265

0.27

0.275

0.28

0.285

0.29

0.295

0.3

20 25 30 35 40 45 50 55 60


A 287

T(oC)

48

0.29

0.295

0.3

0.305

0.31

0.315

0.32

0.325

0.33

20 25 30 35 40 45 50 55 60


A 287

T(oC)

48.8

0.27

0.28

0.29

0.3

0.31

0.32

20 25 30 35 40 45 50 55 60


A 287

T(oC)

48.1

0.29

0.3

0.31

0.32

0.33

0.34

20 25 30 35 40 45 50 55 60


A 287 48.4

T(oC)

0.275

0.28

0.285

0.29

0.295

0.3

0.305

0.31

0.315

20 25 30 35 40 45 50 55 60


A 287 48.1

T(oC)0.29

0.3

0.31

0.32

0.33

0.34

20 25 30 35 40 45 50 55 60


A 287

T(oC)

49


0.26

0.27

0.28

0.29

0.3

0.31

20 25 30 35 40 45 50 55 60


A 287

T(oC)

48

0.3

0.31

0.32

0.33

0.34

0.35

0.36

0.37

20 25 30 35 40 45 50 55 60


A 287

48.4

T(oC)


Computer Modeling

Step I: DNA (TAT) triplex conformation

The original structure of dT10dA10dT10 triplex was obtained from the NMR structure reported by Feigon (Biochemistry 1998). 27 sodium ions were added to neutralize the structure. The conformation was then optimized by AMPER* force field, in water, to within a gradient of 0.5 kJ/molÅ. The movements of the atoms of the external bases were restricted during minimization.

Step II: Neomycin conformation

Neomycin structure was built and optimized with MacroModel and SYBYL programs using AMBER* force field. The all atom AMBER* force field has been used since it contains parameters for both neomycin and the DNA triplex. In accordance with NMR experiments, five of the six-neomycin amines were protonated. Conformational searching was done with Monte Carlo routine from MacroModel, using all atom AMBER* force field, the force field charges, and the continuum GB/SA model of water as implemented in MacroModel. All the flexible bonds were selected.

Step III Pyrene-neomycin conformation

Pyrene-neomycin conformation was generated based on neomycin conformation. The generated conformation was then optimized by AMPER* force field and water as a solvent.

Step IV Docking

Conformation of neomycin bound to W-H groove.


After optimizing the pyrene-neomycin conformation, the structure was docked into Waston-Hoogsteen groove of TAT triplex in different orientations. Restricting the movement of the triplex, the structure of the complex was optimized using AMBER* force field and water as a solvent.

Documents

Supporting Information - The Royal Society of · Web viewThe pale-yellow solid was redissolved in water and lyophilized overnight (6mg, 80% yield). (max =342nm; (342 = 16778 cm-1(M-1