-
1
-
-
77957937199
-
-
D. E. Shaw, P. Maragakis, K. Lindorff-Larsen, S. Piana, R. O. Dror, M. P. Eastwood, J. A. Bank, J. M. Jumper, J. K. Salmon, Y. Shan, W. Wriggers, Science 2010, 330, 341. Available at: http://www.sciencemag.org/content/330/6002/6341. abstract.
-
(2010)
Science
, vol.330
, pp. 341
-
-
Shaw, D.E.1
Maragakis, P.2
Lindorff-Larsen, K.3
Piana, S.4
Dror, R.O.5
Eastwood, M.P.6
Bank, J.A.7
Jumper, J.M.8
Salmon, J.K.9
Shan, Y.10
Wriggers, W.11
-
2
-
-
84861676223
-
-
N. P. King, W. Sheffler, M. R. Sawaya, B. S. Vollmar, J. P. Sumida, I. André, T. Gonen, T. O. Yeates, D. Baker, Science 2012, 336, 1171. Available at: http://www.sciencemag.org/content/1336/6085/1171.abstract.
-
(2012)
Science
, vol.336
, pp. 1171
-
-
King, N.P.1
Sheffler, W.2
Sawaya, M.R.3
Vollmar, B.S.4
Sumida, J.P.5
André, I.6
Gonen, T.7
Yeates, T.O.8
Baker, D.9
-
3
-
-
84861367246
-
-
R. O. Dror, R. M. Dirks, J. P. Grossman, H. Xu, D. E. Shaw, Annu. Rev. Biophys. 2012, 41, 429. Available at: http://dx.doi.org/410.1146/annurev- biophys-042910-155245.
-
(2012)
Annu. Rev. Biophys.
, vol.41
, pp. 429
-
-
Dror, R.O.1
Dirks, R.M.2
Grossman, J.P.3
Xu, H.4
Shaw, D.E.5
-
4
-
-
38949151546
-
-
G. G. Dodson, D. P. Lane, C. S. Verma, EMBO Rep. 2008, 9, 144. Available at: http://dx.doi.org/110.1038/sj.embor.7401160.
-
(2008)
EMBO Rep.
, vol.9
, pp. 144
-
-
Dodson, G.G.1
Lane, D.P.2
Verma, C.S.3
-
5
-
-
84863229570
-
-
C. I. Blaga, J. Xu, A. D. DiChiara, E. Sistrunk, K. Zhang, P. Agostini, T. Miller, L. F. DiMauro, C. D. Lin, Nature 2012, 483, 194. Available at: http://dx.doi.org/110.1038/nature10820.
-
(2012)
Nature
, vol.483
, pp. 194
-
-
Blaga, C.I.1
Xu, J.2
Dichiara, A.D.3
Sistrunk, E.4
Zhang, K.5
Agostini, P.6
Miller, T.7
Dimauro, L.F.8
Lin, C.D.9
-
6
-
-
81855169573
-
-
J. A. Katan, C. Dekker, Cell 2011, 147, 979. Available at: http://linkinghub.elsevier.com/retrieve/pii/S0092867411013559.
-
(2011)
Cell
, vol.147
, pp. 979
-
-
Katan, J.A.1
Dekker, C.2
-
7
-
-
5744249209
-
-
N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, E. Teller, J. Chem. Phys. 1953, 21, 1087. Available at: %U http://dx.doi.org/1010. 1063/1081.1699114.
-
(1953)
J. Chem. Phys.
, vol.21
, pp. 1087
-
-
Metropolis, N.1
Rosenbluth, A.W.2
Rosenbluth, M.N.3
Teller, A.H.4
Teller, E.5
-
9
-
-
34250322707
-
-
V. Knecht, S. -J. Marrink, Biophys. J. 2007, 92, 4254. Available at: http://linkinghub.elsevier.com/retrieve/pii/S0006349507712274.
-
(2007)
Biophys. J.
, vol.92
, pp. 4254
-
-
Knecht, V.1
Marrink, S.-J.2
-
10
-
-
0001616080
-
-
Y. Sugita, Y. Okamoto, Chem. Phys. Lett. 1999, 314, 141. Available at: http://www.sciencedirect.com/science/article/pii/S0009261499011239.
-
(1999)
Chem. Phys. Lett.
, vol.314
, pp. 141
-
-
Sugita, Y.1
Okamoto, Y.2
-
11
-
-
36248955554
-
-
W. Nadler, U. H. E. Hansmann, Phys. Rev. E 2007, 76, 057102. Available at: http://link.aps.org/doi/057110.051103/PhysRevE.057176.057102.
-
(2007)
Phys. Rev. e
, vol.76
, pp. 057102
-
-
Nadler, W.1
Hansmann, U.H.E.2
-
12
-
-
35949020425
-
-
R. H. Swendsen, J. -S. Wang, Phys. Rev. Lett. 1986, 57, 2607. Available at: http://link.aps.org/doi/2610.1103/PhysRevLett.2657.2607.
-
(1986)
Phys. Rev. Lett.
, vol.57
, pp. 2607
-
-
Swendsen, R.H.1
Wang, J.-S.2
-
13
-
-
84972511893
-
-
C. Geyer, Stat. Sci. 1992, 7, 473. Available at: http://dx.doi.org/410. 2307/2246094.
-
(1992)
Stat. Sci.
, vol.7
, pp. 473
-
-
Geyer, C.1
-
15
-
-
0031578972
-
-
U. H. E. Hansmann, Chem. Phys. Lett. 1997, 281, 140. Available at: http://www.sciencedirect.com/science/article/pii/S0009261497011986.
-
(1997)
Chem. Phys. Lett.
, vol.281
, pp. 140
-
-
Hansmann, U.H.E.1
-
16
-
-
46249092554
-
-
B. Hess, C. Kutzner, D. van der Spoel, E. Lindahl, J. Chem. Theory. Comput. 2008, 4, 435. Available at: http://dx.doi.org/410.1021/ct700301q.
-
(2008)
J. Chem. Theory. Comput.
, vol.4
, pp. 435
-
-
Hess, B.1
Kutzner, C.2
Van Der Spoel, D.3
Lindahl, E.4
-
17
-
-
23444454552
-
-
D. A. Case, T. E. Cheatham, T. Darden, H. Gohlke, R. Luo, K. M. Merz, A. Onufriev, C. Simmerling, B. Wang, R. J. Woods, J. Comput. Chem. 2005, 26, 1668. Available at: http://dx.doi.org/1610.1002/jcc.20290.
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 1668
-
-
Case, D.A.1
Cheatham, T.E.2
Darden, T.3
Gohlke, H.4
Luo, R.5
Merz, K.M.6
Onufriev, A.7
Simmerling, C.8
Wang, B.9
Woods, R.J.10
-
18
-
-
78650905964
-
-
A. Leaver-Fay, M. Tyka, S. M. Lewis, O. F. Lange, J. Thompson, R. Jacak, K. Kaufman, P. D. Renfrew, C. A. Smith, W. Sheffler, I. W. Davis, S. Cooper, A. Treuille, D. J. Mandell, F. Richter, Y. -E. A. Ban, S. Fleishman, J. E. Corn, D. E. Kim, S. Lyskov, M. Berrondo, S. Mentzer, Z. Popovic, J. J. Havranek, J. Karanicolas, R. Das, J. Meiler, T. Kortemme, J. J. Gray, B. Kuhlman, D. Baker, P. Bradley, Methods Enzymol. 2011, 487, 545. Available at: http://www.hubmed. org/display.cgi?uids=21187238.
-
(2011)
Methods Enzymol.
, vol.487
, pp. 545
-
-
Leaver-Fay, A.1
Tyka, M.2
Lewis, S.M.3
Lange, O.F.4
Thompson, J.5
Jacak, R.6
Kaufman, K.7
Renfrew, P.D.8
Smith, C.A.9
Sheffler, W.10
Davis, I.W.11
Cooper, S.12
Treuille, A.13
Mandell, D.J.14
Richter, F.15
Ban, Y.-E.A.16
Fleishman, S.17
Corn, J.E.18
Kim, D.E.19
Lyskov, S.20
Berrondo, M.21
Mentzer, S.22
Popovic, Z.23
Havranek, J.J.24
Karanicolas, J.25
Das, R.26
Meiler, J.27
Kortemme, T.28
Gray, J.J.29
Kuhlman, B.30
Baker, D.31
Bradley, P.32
more..
-
19
-
-
27344436659
-
-
J. C. Phillips, R. Braun, W. Wang, J. Gumbart, E. Tajkhorshid, E. Villa, C. Chipot, R. D. Skeel, L. Kalé, K. Schulten, J. Comput. Chem. 2005, 26, 1781. Available at: http://dx.doi.org/1710.1002/jcc.20289.
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 1781
-
-
Phillips, J.C.1
Braun, R.2
Wang, W.3
Gumbart, J.4
Tajkhorshid, E.5
Villa, E.6
Chipot, C.7
Skeel, R.D.8
Kalé, L.9
Schulten, K.10
-
20
-
-
67650500988
-
-
B. R. Brooks, C. L. Brooks, A. D. Mackerell, L. Nilsson, R. J. Petrella, B. Roux, Y. Won, G. Archontis, C. Bartels, S. Boresch, A. Caflisch, L. Caves, Q. Cui, A. R. Dinner, M. Feig, S. Fischer, J. Gao, M. Hodoscek, W. Im, K. Kuczera, T. Lazaridis, J. Ma, V. Ovchinnikov, E. Paci, R. W. Pastor, C. B. Post, J. Z. Pu, M. Schaefer, B. Tidor, R. M. Venable, H. L. Woodcock, X. Wu, W. Yang, D. M. York, M. Karplus, J. Comput. Chem. 2009, 30, 1545. Available at: http://dx.doi.org/1510.1002/jcc.21287.
-
(2009)
J. Comput. Chem.
, vol.30
, pp. 1545
-
-
Brooks, B.R.1
Brooks, C.L.2
MacKerell, A.D.3
Nilsson, L.4
Petrella, R.J.5
Roux, B.6
Won, Y.7
Archontis, G.8
Bartels, C.9
Boresch, S.10
Caflisch, A.11
Caves, L.12
Cui, Q.13
Dinner, A.R.14
Feig, M.15
Fischer, S.16
Gao, J.17
Hodoscek, M.18
Im, W.19
Kuczera, K.20
Lazaridis, T.21
Ma, J.22
Ovchinnikov, V.23
Paci, E.24
Pastor, R.W.25
Post, C.B.26
Pu, J.Z.27
Schaefer, M.28
Tidor, B.29
Venable, R.M.30
Woodcock, H.L.31
Wu, X.32
Yang, W.33
York, D.M.34
Karplus, M.35
more..
-
22
-
-
33748518255
-
-
V. Hornak, R. Abel, A. Okur, B. Strockbine, A. Roitberg, C. Simmerling, Proteins: Struct. Funct. Bioinformatics 2006, 65, 712. Available at: http://dx.doi.org/710.1002/prot.21123.
-
(2006)
Proteins: Struct. Funct. Bioinformatics
, vol.65
, pp. 712
-
-
Hornak, V.1
Abel, R.2
Okur, A.3
Strockbine, B.4
Roitberg, A.5
Simmerling, C.6
-
23
-
-
0032922174
-
-
T. E. Cheatham, P. Cieplak, P. A. Kollman, J. Biomol. Struct. Dyn. 1999, 16, 845. Available at: http://dx.doi.org/810.1080/07391102.07391999.10508297.
-
(1999)
J. Biomol. Struct. Dyn.
, vol.16
, pp. 845
-
-
Cheatham, T.E.1
Cieplak, P.2
Kollman, P.A.3
-
24
-
-
77953513118
-
-
K. Lindorff-Larsen, S. Piana, K. Palmo, P. Maragakis, J. L. Klepeis, R. O. Dror, D. E. Shaw, Proteins: Struct. Funct. Bioinformatics 2010, 78, 1950. Available at: http://dx.doi.org/1910.1002/prot.22711.
-
(2010)
Proteins: Struct. Funct. Bioinformatics
, vol.78
, pp. 1950
-
-
Lindorff-Larsen, K.1
Piana, S.2
Palmo, K.3
Maragakis, P.4
Klepeis, J.L.5
Dror, R.O.6
Shaw, D.E.7
-
25
-
-
0001398008
-
-
J. Wang, P. Cieplak, P. A. Kollman, J. Comput. Chem. 2000, 21, 1049. Available at: http://dx.doi.org/1010.1002/1096-1987X(200009)200021: 200012<201049::AID-JCC200003>200003.200000.CO;200002-F.
-
(2000)
J. Comput. Chem.
, vol.21
, pp. 1049
-
-
Wang, J.1
Cieplak, P.2
Kollman, P.A.3
-
26
-
-
0029912748
-
-
W. L. Jorgensen, D. S. Maxwell, J. Tirado-Rives, J. Am. Chem. Soc. 1996, 118, 11225. Available at: http://dx.doi.org/11210.11021/ja9621760.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 11225
-
-
Jorgensen, W.L.1
Maxwell, D.S.2
Tirado-Rives, J.3
-
27
-
-
1642464839
-
-
C. A. Rohl, C. E. M. Strauss, K. M. S. Misura, D. Baker, Methods Enzymol. 2004, 383, 66. Available at: http://www.hubmed.org/display.cgi?uids=15063647.
-
(2004)
Methods Enzymol.
, vol.383
, pp. 66
-
-
Rohl, C.A.1
Strauss, C.E.M.2
Misura, K.M.S.3
Baker, D.4
-
28
-
-
0035426074
-
-
F. Eisenmenger, U. H. E. Hansmann, S. Hayryan, C. K. Hu, Comput. Phys. Commun. 2001, 138, 192.
-
(2001)
Comput. Phys. Commun.
, vol.138
, pp. 192
-
-
Eisenmenger, F.1
Hansmann, U.H.E.2
Hayryan, S.3
Hu, C.K.4
-
30
-
-
0032612579
-
-
K. T. Simons, R. Bonneau, I. Ruczinski, D. Baker, Proteins 1999, 37 (Suppl 3), 171. Available at: http://www.hubmed.org/display.cgi?uids=10526365.
-
(1999)
Proteins
, vol.37
, Issue.SUPPL. 3
, pp. 171
-
-
Simons, K.T.1
Bonneau, R.2
Ruczinski, I.3
Baker, D.4
-
31
-
-
10744226366
-
-
P. Bradley, D. Chivian, J. Meiler, K. M. S. Misura, C. A. Rohl, W. R. Schief, W. J. Wedemeyer, O. Schueler-Furman, P. Murphy, J. Schonbrun, C. E. M. Strauss, D. Baker, Proteins 2003, 53 (Suppl 6), 457. Available at: http://www.hubmed.org/display.cgi?uids=14579334.
-
(2003)
Proteins
, vol.53
, Issue.SUPPL. 6
, pp. 457
-
-
Bradley, P.1
Chivian, D.2
Meiler, J.3
Misura, K.M.S.4
Rohl, C.A.5
Schief, W.R.6
Wedemeyer, W.J.7
Schueler-Furman, O.8
Murphy, P.9
Schonbrun, J.10
Strauss, C.E.M.11
Baker, D.12
-
32
-
-
30344443955
-
-
D. Chivian, D. E. Kim, L. Malmstrom, J. Schonbrun, C. A. Rohl, D. Baker, Proteins 2005, 61 (Suppl 7), 157. Available at: http://www.hubmed.org/display. cgi?uids=16187358.
-
(2005)
Proteins
, vol.61
, Issue.SUPPL. 7
, pp. 157
-
-
Chivian, D.1
Kim, D.E.2
Malmstrom, L.3
Schonbrun, J.4
Rohl, C.A.5
Baker, D.6
-
33
-
-
33745044234
-
-
D. J. Wales, Int. Rev. Phys. Chem. 2006, 25, 237. Available at: http://dx.doi.org/210.1080/01442350600676921.
-
(2006)
Int. Rev. Phys. Chem.
, vol.25
, pp. 237
-
-
Wales, D.J.1
-
34
-
-
0344236155
-
-
D. A. Evans, D. J. Wales, J. Chem. Phys. 2003, 119, 9947. Available at: http://dx.doi.org/9910.1063/9941.1616515.
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 9947
-
-
Evans, D.A.1
Wales, D.J.2
-
35
-
-
33645683978
-
-
J. M. Carr, D. J. Wales, J. Chem. Phys. 2005, 123, 234901. Available at: http://dx.doi.org/234910.231063/234901.2135783.
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 234901
-
-
Carr, J.M.1
Wales, D.J.2
-
36
-
-
0042176724
-
-
W. Brütting, S. Berleb, A. G. Mückl, Org. Electron. 2001, 2, 1.
-
(2001)
Org. Electron.
, vol.2
, pp. 1
-
-
Brütting, W.1
Berleb, S.2
Mückl, A.G.3
-
37
-
-
41149143620
-
-
J. J. Kwiatkowski, J. Nelson, H. Li, J. L. Bredas, W. Wenzel, C. Lennartz, Phys. Chem. Chem. Phys. 2008, 10, 1852.
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 1852
-
-
Kwiatkowski, J.J.1
Nelson, J.2
Li, H.3
Bredas, J.L.4
Wenzel, W.5
Lennartz, C.6
-
38
-
-
72849108485
-
-
J. -L. Brédas, J. E. Norton, J. Cornil, V. Coropceanu, Acc. Chem. Res. 2009, 42, 1691.
-
(2009)
Acc. Chem. Res.
, vol.42
, pp. 1691
-
-
Brédas, J.-L.1
Norton, J.E.2
Cornil, J.3
Coropceanu, V.4
-
39
-
-
84857777103
-
-
A. Fuchs, T. Steinbrecher, M. S. Mommer, Y. Nagata, M. Elstner, C. Lennartz, Phys. Chem. Chem. Phys. 2012, 14, 4259.
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 4259
-
-
Fuchs, A.1
Steinbrecher, T.2
Mommer, M.S.3
Nagata, Y.4
Elstner, M.5
Lennartz, C.6
-
41
-
-
1942455272
-
-
Y. Okamoto, J. Mol. Graphics Modell. 2004, 22, 425. Available at: http://www.sciencedirect.com/science/article/pii/S1093326303001980.
-
(2004)
J. Mol. Graphics Modell.
, vol.22
, pp. 425
-
-
Okamoto, Y.1
-
42
-
-
0001372998
-
-
B. A. Berg, Nature 1993, 361, 708. Available at: http://dx.doi.org/710. 1038/361708a361700.
-
(1993)
Nature
, vol.361
, pp. 708
-
-
Berg, B.A.1
-
43
-
-
2942532422
-
-
J. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, D. A. Case, J. Comput. Chem. 2004, 25, 1157. Available at: http://www.hubmed.org/display.cgi? uids=15116359.
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 1157
-
-
Wang, J.1
Wolf, R.M.2
Caldwell, J.W.3
Kollman, P.A.4
Case, D.A.5
-
45
-
-
79959698661
-
-
K. V. Klenin, F. Tristram, T. Strunk, W. Wenzel, J. Comput. Chem. 2011, 32, 2647. Available at: http://dx.doi.org/2610.1002/jcc.21844.
-
(2011)
J. Comput. Chem.
, vol.32
, pp. 2647
-
-
Klenin, K.V.1
Tristram, F.2
Strunk, T.3
Wenzel, W.4
-
46
-
-
67650354848
-
-
A. Verma, W. Wenzel, Biophys. J. 2009, 96, 3483. Available at: http://www.sciencedirect.com/science/article/pii/S0006349509003877.
-
(2009)
Biophys. J.
, vol.96
, pp. 3483
-
-
Verma, A.1
Wenzel, W.2
-
47
-
-
39749175582
-
-
B. Fischer, K. Fukuzawa, W. Wenzel, Proteins: Struct. Funct. Bioinformatics 2008, 70, 1264. Available at: http://dx.doi.org/1210.1002/prot. 21607.
-
(2008)
Proteins: Struct. Funct. Bioinformatics
, vol.70
, pp. 1264
-
-
Fischer, B.1
Fukuzawa, K.2
Wenzel, W.3
-
48
-
-
33947716119
-
-
R. Huey, G. M. Morris, A. J. Olson, D. S. Goodsell, J. Comput. Chem. 2007, 28, 1145. Available at: http://dx.doi.org/1110.1002/jcc.20634.
-
(2007)
J. Comput. Chem.
, vol.28
, pp. 1145
-
-
Huey, R.1
Morris, G.M.2
Olson, A.J.3
Goodsell, D.S.4
-
49
-
-
77950907056
-
-
E. MaÅolepsza, B. Strodel, M. Khalili, S. Trygubenko, S. N. Fejer, D. J. Wales, J. Comput. Chem. 2010, 31, 1402. Available at: http://dx.doi.org/ 1410.1002/jcc.21425.
-
(2010)
J. Comput. Chem.
, vol.31
, pp. 1402
-
-
Maåolepsza, E.1
Strodel, B.2
Khalili, M.3
Trygubenko, S.4
Fejer, S.N.5
Wales, D.J.6
-
50
-
-
77954276842
-
-
J. K. Noel, P. C. Whitford, K. Y. Sanbonmatsu, J. N. Onuchic, Nucleic Acids Res. 2010, 38 (suppl 2), W657. Available at; http://nar.oxfordjournals. org/content/638/suppl-652/W657.abstract.
-
(2010)
Nucleic Acids Res.
, vol.38
, Issue.SUPPL. 2
-
-
Noel, J.K.1
Whitford, P.C.2
Sanbonmatsu, K.Y.3
Onuchic, J.N.4
-
51
-
-
84883101501
-
-
Karlsruhe, Germany; I. Kondov, G. Poghosyan, O. Kirner, O. Schneider, F. Schmitz, Eds.; KIT Scientific Publishing, Karlsruhe: Karlsruhe, Germany, Available at: http:// digbib.ubka.uni-karlsruhe.de/volltexte/1000023323
-
T. Strunk, M. Wolf, W. Wenzel, In Computational Methods in Science and Engineering: Proceedings of the Workshop SimLabs@KIT, November 29-30, 2010, Karlsruhe, Germany;, I. Kondov, G. Poghosyan, O. Kirner, O. Schneider, F. Schmitz, Eds.; KIT Scientific Publishing, Karlsruhe: Karlsruhe, Germany, 2011; pp. 35-46 Available at: http:// digbib.ubka.uni-karlsruhe.de/volltexte/ 1000023323.
-
(2011)
In Computational Methods in Science and Engineering: Proceedings of the Workshop SimLabs@KIT, November 29-30, 2010
, pp. 35-46
-
-
Strunk, T.1
Wolf, M.2
Wenzel, W.3
-
53
-
-
33749665952
-
-
A. Verma, A. Schug, K. H. Lee, W. Wenzel, J. Chem. Phys. 2006, 124, 044515. Available at: http://dx.doi.org/044510.041063/044511.2138030.
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 044515
-
-
Verma, A.1
Schug, A.2
Lee, K.H.3
Wenzel, W.4
-
54
-
-
45449097303
-
-
M. C. Prentiss, D. J. Wales, P. G. Wolynes, J. Chem. Phys. 2008, 128, 225106. Available at: http://dx.doi.org/225110.221063/225101.2929833.
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 225106
-
-
Prentiss, M.C.1
Wales, D.J.2
Wolynes, P.G.3
-
56
-
-
70349472977
-
-
S. M. Gopal, K. Klenin, W. Wenzel, Proteins: Struct. Funct. Bioinformatics 2009, 77, 330. Available at: http://dx.doi.org/310.1002/prot. 22438.
-
(2009)
Proteins: Struct. Funct. Bioinformatics
, vol.77
, pp. 330
-
-
Gopal, S.M.1
Klenin, K.2
Wenzel, W.3
-
57
-
-
69249132563
-
-
I. Kondov, A. Verma, W. Wenzel, Biochemistry 2009, 48, 8195. Available at: http://dx.doi.org/8110.1021/bi900702m.
-
(2009)
Biochemistry
, vol.48
, pp. 8195
-
-
Kondov, I.1
Verma, A.2
Wenzel, W.3
-
58
-
-
79959562522
-
-
T. Strunk, K. Hamacher, F. Hoffgaard, H. Engelhardt, M. D. Zillig, K. Faist, W. Wenzel, F. Pfeifer, Mol. Microbiol. 2011, 81, 56. Available at: http://dx.doi.org/10.1111/j.1365-2958.2011.07669.x.
-
(2011)
Mol. Microbiol.
, vol.81
, pp. 56
-
-
Strunk, T.1
Hamacher, K.2
Hoffgaard, F.3
Engelhardt, H.4
Zillig, M.D.5
Faist, K.6
Wenzel, W.7
Pfeifer, F.8
-
59
-
-
80054807339
-
-
D. B. Kokh, R. C. Wade, W. Wenzel, WIREs: Comput. Mol. Sci. 2011, 1, 298. Available at: http://dx.doi.org/210.1002/wcms.1029.
-
(2011)
WIREs: Comput. Mol. Sci.
, vol.1
, pp. 298
-
-
Kokh, D.B.1
Wade, R.C.2
Wenzel, W.3
-
60
-
-
53549100784
-
-
D. B. Kokh, W. Wenzel, J. Med. Chem. 2008, 51, 5919. Available at: http://dx.doi.org/5910.1021/jm800217k.
-
(2008)
J. Med. Chem.
, vol.51
, pp. 5919
-
-
Kokh, D.B.1
Wenzel, W.2
-
61
-
-
79851494834
-
-
F. A. Lemasson, T. Strunk, P. Gerstel, F. Hennrich, S. Lebedkin, C. Barner-Kowollik, W. Wenzel, M. M. Kappes, M. Mayor, J. Am. Chem. Soc. 2010, 133, 652. Available at: http://dx.doi.org/610.1021/ja105722u.
-
(2010)
J. Am. Chem. Soc.
, vol.133
, pp. 652
-
-
Lemasson, F.A.1
Strunk, T.2
Gerstel, P.3
Hennrich, F.4
Lebedkin, S.5
Barner-Kowollik, C.6
Wenzel, W.7
Kappes, M.M.8
Mayor, M.9
-
62
-
-
0036264492
-
-
J. W. Neidigh, R. M. Fesinmeyer, N. H. Andersen, Nat. Struct. Mol. Biol. 2002, 9, 425. Available at: http://dx.doi.org/410.1038/nsb1798.
-
(2002)
Nat. Struct. Mol. Biol.
, vol.9
, pp. 425
-
-
Neidigh, J.W.1
Fesinmeyer, R.M.2
Andersen, N.H.3
-
63
-
-
0037174385
-
-
C. Simmerling, B. Strockbine, A. E. Roitberg, J. Am. Chem. Soc. 2002, 124, 11258. Available at: http://dx.doi.org/11210.11021/ja0273851.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 11258
-
-
Simmerling, C.1
Strockbine, B.2
Roitberg, A.E.3
-
64
-
-
0037065310
-
-
C. D. Snow, B. Zagrovic, V. S. Pande, J. Am. Chem. Soc. 2002, 124, 14548. Available at: http://dx.doi.org/14510.11021/ja028604l.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 14548
-
-
Snow, C.D.1
Zagrovic, B.2
Pande, V.S.3
-
65
-
-
0037470691
-
-
S. Chowdhury, M. C. Lee, G. Xiong, Y. Duan, J. Mol. Biol. 2003, 327, 711. Available at: http://www.sciencedirect.com/science/article/pii/ S0022283603001773.
-
(2003)
J. Mol. Biol.
, vol.327
, pp. 711
-
-
Chowdhury, S.1
Lee, M.C.2
Xiong, G.3
Duan, Y.4
-
68
-
-
0344778061
-
-
W. C. Still, A. Tempczyk, R. C. Hawley, T. Hendrickson, J. Am. Chem. Soc. 1990, 112, 6127. Available at: http://dx.doi.org/6110.1021/ja00172a00038.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 6127
-
-
Still, W.C.1
Tempczyk, A.2
Hawley, R.C.3
Hendrickson, T.4
-
70
-
-
84869220448
-
-
University of Westminster, CEUR-WS: Westminster, London, UK
-
T. Strunk, P. Anand, M. Brieg, M. Wolf, K. Klenin, I. Meliciani, F. Tristram, I. Kondov, W. Wenzel, Proceedings of the 3rd International Workshop on Science Gateways for Life Sciences, University of Westminster, CEUR-WS: Westminster, London, UK, 2011.
-
(2011)
Proceedings of the 3rd International Workshop on Science Gateways for Life Sciences
-
-
Strunk, T.1
Anand, P.2
Brieg, M.3
Wolf, M.4
Klenin, K.5
Meliciani, I.6
Tristram, F.7
Kondov, I.8
Wenzel, W.9
-
71
-
-
70350214783
-
-
S. Behrens, W. Habicht, W. Wenzel, K. J. Böhm, J. Nanosci. Nanotechnol. 2009, 9, 6858. Available at: http://www.ingentaconnect.com/content/ asp/jnn/2009/00000009/00000012/art00000010.
-
(2009)
J. Nanosci. Nanotechnol.
, vol.9
, pp. 6858
-
-
Behrens, S.1
Habicht, W.2
Wenzel, W.3
Böhm, K.J.4
-
74
-
-
67651148333
-
-
I. Meliciani, K. Klenin, T. Strunk, K. Schmitz, W. Wenzel, J. Chem. Phys. 2009, 131, 034114. Available at: http://dx.doi.org/034110.031063/034111. 3177008.
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 034114
-
-
Meliciani, I.1
Klenin, K.2
Strunk, T.3
Schmitz, K.4
Wenzel, W.5
-
75
-
-
84856231769
-
-
A. S. Borer, P. Wassmann, M. Schmidt, D. R. Hoffman, J. -J. Zhou, C. Wright, T. Schirmer, Z. MarkoviÄ-Housley, J. Mol. Biol. 2012, 415, 635. Available at: http://www.sciencedirect.com/science/article/pii/ S0022283611011338.
-
(2012)
J. Mol. Biol.
, vol.415
, pp. 635
-
-
Borer, A.S.1
Wassmann, P.2
Schmidt, M.3
Hoffman, D.R.4
Zhou, J.-J.5
Wright, C.6
Schirmer, T.7
Markoviä-Housley, Z.8
-
76
-
-
45849131354
-
-
O. F. Lange, N. -A. Lakomek, C. Farès, G. F. Schröder, K. F. A. Walter, S. Becker, J. Meiler, H. Grubmüller, C. Griesinger, B. L. de Groot, Science 2008, 320, 1471. Available at: http://www.sciencemag.org/content/ 1320/5882/1471.abstract.
-
(2008)
Science
, vol.320
, pp. 1471
-
-
Lange, O.F.1
Lakomek, N.-A.2
Farès, C.3
Schröder, G.F.4
Walter, K.F.A.5
Becker, S.6
Meiler, J.7
Grubmüller, H.8
Griesinger, C.9
De Groot, B.L.10
-
78
-
-
70349932423
-
-
G. M. Morris, R. Huey, W. Lindstrom, M. F. Sanner, R. K. Belew, D. S. Goodsell, A. J. Olson, J. Comput. Chem. 2009, 30, 2785.
-
(2009)
J. Comput. Chem.
, vol.30
, pp. 2785
-
-
Morris, G.M.1
Huey, R.2
Lindstrom, W.3
Sanner, M.F.4
Belew, R.K.5
Goodsell, D.S.6
Olson, A.J.7
-
79
-
-
33646190922
-
-
B. Fischer, H. Merlitz, W. Wenzel, Comput. Life Sci., Proc. 2005, 3695, 186.
-
(2005)
Comput. Life Sci., Proc.
, vol.3695
, pp. 186
-
-
Fischer, B.1
Merlitz, H.2
Wenzel, W.3
-
80
-
-
12144289984
-
-
R. A. Friesner, J. L. Banks, R. B. Murphy, T. A. Halgren, J. J. Klicic, D. T. Mainz, M. P. Reparsky, E. H. Knoll, M. Shelley, J. K. Perry, D. E. Shaw, P. Francis, P. S. Shenkin, J. Med. Chem. 2004, 47, 1739.
-
(2004)
J. Med. Chem.
, vol.47
, pp. 1739
-
-
Friesner, R.A.1
Banks, J.L.2
Murphy, R.B.3
Halgren, T.A.4
Klicic, J.J.5
Mainz, D.T.6
Reparsky, M.P.7
Knoll, E.H.8
Shelley, M.9
Perry, J.K.10
Shaw, D.E.11
Francis, P.12
Shenkin, P.S.13
-
81
-
-
0024588901
-
-
P. C. Weber, D. H. Ohlendorf, J. J. Wendoloski, F. R. Salemme, Science 1989, 243, 85. Available at: http://www.hubmed.org/display.cgi?uids=2911722.
-
(1989)
Science
, vol.243
, pp. 85
-
-
Weber, P.C.1
Ohlendorf, D.H.2
Wendoloski, J.J.3
Salemme, F.R.4
-
83
-
-
2442701630
-
-
M. A. Wolak, B. -B. Jang, L. C. Palilis, Z. H. Kafafi, J. Phys. Chem. B 2004, 108, 5492.
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 5492
-
-
Wolak, M.A.1
Jang, B.-B.2
Palilis, L.C.3
Kafafi, Z.H.4
-
84
-
-
0001041448
-
-
R. B. Campbell, J. M. Robertson, J. Trotter, Acta Crystallogr. 1961, 14, 705. Available at: http://dx.doi.org/710.1107/S0365110X61002163.
-
(1961)
Acta Crystallogr.
, vol.14
, pp. 705
-
-
Campbell, R.B.1
Robertson, J.M.2
Trotter, J.3
|