-
2
-
-
0003525155
-
-
Wiley, New York
-
Brooks CL, Karplus M, Pettit BM (1988) In: Proteins: a theoretical perspective of dynamics, structures, and thermodynamic, vol. LXXI. Wiley, New York
-
(1988)
Proteins: A Theoretical Perspective of Dynamics, Structures, and Thermodynamic
, vol.71
-
-
Brooks, C.L.1
Karplus, M.2
Pettit, B.M.3
-
4
-
-
0021757436
-
-
Weiner SJ, Kollman PA, Case DA, Singh UC, Ghio C, Alagona G, Profeta S Jr, Weiner PA (1984) J Am Chem Soc 106:765-784
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 765-784
-
-
Weiner, S.J.1
Kollman, P.A.2
Case, D.A.3
Singh, U.C.4
Ghio, C.5
Alagona, G.6
Profeta S., Jr.7
Weiner, P.A.8
-
6
-
-
0029011701
-
-
Cornell WD, Cieplak P, Bayly CI, Gould IR, Mertz Jr KM, Ferguson DM, Spellmeyer CD, Fox T, Caldwell JW, Kollman PA (1995) J Am Chem Soc 117:5179-5197
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 5179-5197
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Gould, I.R.4
Mertz K.M., Jr.5
Ferguson, D.M.6
Spellmeyer, C.D.7
Fox, T.8
Caldwell, J.W.9
Kollman, P.A.10
-
8
-
-
84986512474
-
-
Brooks BR, Bruccoleri RE, Olafson BD, States DJ, Swaminathan S, Karplus M (1983) J Comput Chem 4:187-217
-
(1983)
J. Comput. 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
-
10
-
-
0027378408
-
-
and references cited therein
-
Schmidt JM, Brüschweiler R, Ernst RR, Dunbrack RL Jr, Joseph D, Karplus M (1993) J Am Chem Soc 115:8747-8756 and references cited therein
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 8747-8756
-
-
Schmidt, J.M.1
Brüschweiler, R.2
Ernst, R.R.3
Dunbrack R.L., Jr.4
Joseph, D.5
Karplus, M.6
-
11
-
-
0000224283
-
The energy function and its parameterization with an overview of the program
-
Schleyer PvR, et al (eds) Wiley, Chichester
-
MacKerell Jr AD, Brooks B, Brooks III CL, Nilsson L, Roux B, Won Y, Karplus M (1998) The energy function and its parameterization with an overview of the program. In: Schleyer PvR, et al (eds) The encyclopedia of computational chemistry, vol. 1. Wiley, Chichester, pp 271-277
-
(1998)
The Encyclopedia of Computational Chemistry
, vol.1
, pp. 271-277
-
-
MacKerell A.D., Jr.1
Brooks, B.2
Brooks C.L. III3
Nilsson, L.4
Roux, B.5
Won, Y.6
Karplus, M.7
-
13
-
-
84986527718
-
-
Mapple JR, Hwang MJ, Stockfisch TP, Dinur U, Waldman M, Ewig CS, Hagler AT (1994) J Comput Chem 15:162-182
-
(1994)
J. Comput. Chem.
, vol.15
, pp. 162-182
-
-
Mapple, J.R.1
Hwang, M.J.2
Stockfisch, T.P.3
Dinur, U.4
Waldman, M.5
Ewig, C.S.6
Hagler, A.T.7
-
14
-
-
33646629694
-
Force field simulations, user guide
-
Discover 2.9.7/95.0/3.0.0 San Diego, Calif
-
Discover 2.9.7/95.0/3.0.0 (1995) Force field simulations, user guide, part 1. Biosym/Molecular Simulations, San Diego, Calif.
-
(1995)
Biosym/Molecular Simulations
, Issue.PART 1
-
-
-
22
-
-
0029633186
-
-
Pearlman DA, Case DA, Caldwell JW, Ross WS, Cheatham III TE, DeBolt S, Ferguson D, Seibel G, Kollman PA (1995) Comput Phys Commun 91:1-41
-
(1995)
Comput. Phys. Commun.
, vol.91
, pp. 1-41
-
-
Pearlman, D.A.1
Case, D.A.2
Caldwell, J.W.3
Ross, W.S.4
Cheatham T.E. III5
DeBolt, S.6
Ferguson, D.7
Seibel, G.8
Kollman, P.A.9
-
23
-
-
33646630216
-
-
AMBER 6. University of California, San Francisco, Calif
-
Case DA, Pearlman DA, Caldwell JW, Cheatham III TE, Ross WS, Simmerling CL, Darden TA, Merz KM, Stanton RV, Cheng AL, Vincent JJ, Crowley M, Tsui V, Radmer RJ, Duan Y, Pitera J, Massova I, Seibel GL, Singh UC, Weiner PK, Kollman PA (1999) AMBER 6. University of California, San Francisco, Calif.
-
(1999)
-
-
Case, D.A.1
Pearlman, D.A.2
Caldwell, J.W.3
Cheatham T.E. III4
Ross, W.S.5
Simmerling, C.L.6
Darden, T.A.7
Merz, K.M.8
Stanton, R.V.9
Cheng, A.L.10
Vincent, J.J.11
Crowley, M.12
Tsui, V.13
Radmer, R.J.14
Duan, Y.15
Pitera, J.16
Massova, I.17
Seibel, G.L.18
Singh, U.C.19
Weiner, P.K.20
Kollman, P.A.21
more..
-
29
-
-
33646626278
-
-
http://www.perl.org/
-
-
-
-
30
-
-
33646618809
-
-
http://www.gnu.org/
-
-
-
-
31
-
-
33646604564
-
-
http://www.amber.ucsf.edu/amber/ff91.html
-
-
-
-
32
-
-
0002098417
-
The development/application of a "minimalist" organic/biochemical molecular mechanics force field using a combination of ab initio calculations and experimental data
-
Wilkinson A, Weiner P, van Gunsteren W (eds) Kluwer, Dordrecht
-
Kollman PA, Dixon R, Cornell W, Fox T, Chipot C, Pohorille A (1997) The development/application of a "minimalist" organic/biochemical molecular mechanics force field using a combination of ab initio calculations and experimental data. In: Wilkinson A, Weiner P, van Gunsteren W (eds) Computer simulation of biomolecular systems, vol 3. Kluwer, Dordrecht, pp 83-96
-
(1997)
Computer Simulation of Biomolecular Systems
, vol.3
, pp. 83-96
-
-
Kollman, P.A.1
Dixon, R.2
Cornell, W.3
Fox, T.4
Chipot, C.5
Pohorille, A.6
-
34
-
-
33646600281
-
-
http://www.amber.ucsf.edu/amber/ff94.html
-
-
-
-
35
-
-
33646619392
-
-
http://www.amber.ucsf.edu/amber/ff94_glycam.html
-
-
-
-
36
-
-
33646602997
-
Force field simulations, user guide
-
Discover 95.0/3.0.0 San Diego, Calif
-
Discover 95.0/3.0.0 (1995) Force field simulations, user guide, part 3. Biosym/Molecular Simulations, San Diego, Calif.
-
(1995)
Biosym/Molecular Simulations
, Issue.PART 3
-
-
-
37
-
-
33646627966
-
-
http://www.accelrys.com/doc/life/insight2K/cdiscover/CDisTOC.doc.html
-
-
-
-
38
-
-
33646612814
-
Force field simulations, user guide
-
Discover 2.9.7 San Diego, Calif
-
Discover 2.9.7 (1995) Force field simulations, user guide, part 2. Biosym/Molecular Simulations, San Diego, Calif.
-
(1995)
Biosym/Molecular Simulations
, Issue.PART 2
-
-
-
39
-
-
33646629331
-
-
http://www.accelrys.com/doc/life/insight2K/fdiscover/FDisTOC.doc.html
-
-
-
-
40
-
-
0003775629
-
-
System guide 2000 for InsightII products San Diego, Calif
-
System guide 2000 (2000) for InsightII products. Molecular Simulations, San Diego, Calif.
-
(2000)
Molecular Simulations
-
-
-
41
-
-
33646619007
-
-
http://www.accelrys.com/doc/life/insight2K/sysguide/requirements. html#911584
-
-
-
-
42
-
-
33646605333
-
-
http://www.accelrys.com/doc/life/insight2K/fdiscover/9_Application andalone.html#73592
-
-
-
-
43
-
-
33646609283
-
-
http://www.accelrys.com/doc/life/insight2K/cdiscover/D_Files.html#925808
-
-
-
-
44
-
-
0003583852
-
-
Common file format 95.0 for Biosym/MSI release 95.0 products, reference guide. San Diego, Calif
-
Common file format 95.0 (1995) for Biosym/MSI release 95.0 products, reference guide. Biosym/Molecular Simulations, San Diego, Calif.
-
(1995)
Biosym/Molecular Simulations
-
-
-
45
-
-
33646610428
-
-
http://www.accelrys.com/doc/life/insight2K/formats980/File_Formats_1998. html#144453
-
-
-
-
46
-
-
33646626463
-
-
http://www.accelrys.com/doc/life/insight2K/formats980/File_Formats_1998. html#779673
-
-
-
-
47
-
-
0023769808
-
-
Dauber-Osguthorpe P, Roberts VA, Osguthorpe DJ, Wolff J, Genest M, Hagler AT (1988) Proteins: Structure, Function and Genetics 4:31-47
-
(1988)
Proteins: Structure, Function and Genetics
, vol.4
, pp. 31-47
-
-
Dauber-Osguthorpe, P.1
Roberts, V.A.2
Osguthorpe, D.J.3
Wolff, J.4
Genest, M.5
Hagler, A.T.6
-
48
-
-
33646600655
-
MoleculRE modeling system, user guide
-
Insight II 95.0 San Diego, Calif
-
Insight II 95.0 (1995) MoleculRE modeling system, user guide. Biosym/Molecular Simulations, San Diego, Calif.
-
(1995)
Biosym/Molecular Simulations
-
-
-
49
-
-
33646602996
-
-
http://www.accelrys.com/doc/life/insight2K/insight/a_PTR.html#309226
-
-
-
-
50
-
-
0033954256
-
-
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE (2000) Nucleic Acids Res 28:235-242
-
(2000)
Nucleic Acids Res.
, vol.28
, pp. 235-242
-
-
Berman, H.M.1
Westbrook, J.2
Feng, Z.3
Gilliland, G.4
Bhat, T.N.5
Weissig, H.6
Shindyalov, I.N.7
Bourne, P.E.8
-
51
-
-
33646627278
-
-
(2001) submitted
-
Dupradeau FY, Richard T, Le Flem G, Oulyadi H, Prigent Y, Monti JP (2001) J Pept Res (2001) submitted
-
(2001)
J. Pept. Res.
-
-
Dupradeau, F.Y.1
Richard, T.2
Le Flem, G.3
Oulyadi, H.4
Prigent, Y.5
Monti, J.P.6
-
52
-
-
33646614900
-
-
Gaussian 98. Gaussian, Pittsburgh Pa
-
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson BG, Chen W, Wong MW, Andres JL, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian 98. Gaussian, Pittsburgh Pa.
-
(1998)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery, J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.48
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.G.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
-
53
-
-
84893169025
-
-
Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su SJ, Windus TL, Dupuis M, Montgomery J (1993) J Comput Chem 14:1347-1363
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1347-1363
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.J.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.13
-
54
-
-
33646620204
-
-
Granovsky AA http://classic.chem.msu.su/gran/gamess/
-
-
-
Granovsky, A.A.1
-
59
-
-
33646628772
-
-
http://www.msg.ameslab.gov/GAMESS/GAMESS.html
-
-
-
-
60
-
-
33646625693
-
-
http://www.amber.ucsf.edu/amber/newpREams.html
-
-
-
-
62
-
-
33646623938
-
-
http://www.accelrys.com/doc/life/insight2K/cdiscover/4_DiscAlone. html#309934
-
-
-
-
63
-
-
0030745939
-
-
Beachy MD, Chasman D, Murphy RB, Halgren TA, Friesner RA (1997) J Am Chem Soc 119:5908-5920
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 5908-5920
-
-
Beachy, M.D.1
Chasman, D.2
Murphy, R.B.3
Halgren, T.A.4
Friesner, R.A.5
-
66
-
-
33646632676
-
-
http://www.accelrys.com/doc/life/insight2K/cdiscover/D_Files.html#926044
-
-
-
-
67
-
-
33646605952
-
-
http://www.accelrys.com/doc/life/insight2K/formats980/File_Formats_1998. html#781840
-
-
-
-
68
-
-
33646631007
-
-
http://www.accelrys.com/doc/life/insight2K/cdiscover/D_Files.html#931125
-
-
-
-
69
-
-
33646618389
-
-
Tripos Inc, 1699 South Hanley Road, St. Louis, MO 63144, USA
-
Tripos Inc, 1699 South Hanley Road, St. Louis, MO 63144, USA, http://www.tripos.com/
-
-
-
-
70
-
-
33646607900
-
-
Hypercube Inc, 115 NW 4th Street, Gainesville, FL 32601, USA
-
Hypercube Inc, 115 NW 4th Street, Gainesville, FL 32601, USA, http://www.hyper.com/
-
-
-
-
71
-
-
33646634322
-
-
Wavefunction Inc, 18401 Von Karman Avenue, Suite 370, Irvine, CA 92612, USA
-
Wavefunction Inc, 18401 Von Karman Avenue, Suite 370, Irvine, CA 92612, USA, http://www.wavefunction.com/
-
-
-
-
72
-
-
0028530117
-
Babel, A tool for converting between molecular structural data formats
-
Lysakowski R, Gragg CE (eds) American Society for Testing and Materials, Philadelphia, Pa
-
Shah AV, Walters WP, Shah R, Dolata DP (1994) Babel, A tool for converting between molecular structural data formats. In: Lysakowski R, Gragg CE (eds) Computerized chemical data standards: databases, data interchange, and information systems. American Society for Testing and Materials, Philadelphia, Pa., pp 45-53
-
(1994)
Computerized Chemical Data Standards: Databases, Data Interchange, and Information Systems
, pp. 45-53
-
-
Shah, A.V.1
Walters, W.P.2
Shah, R.3
Dolata, D.P.4
-
73
-
-
33646602821
-
-
http://www.eyesopen.com/babel.html
-
-
-
|