-
3
-
-
0001635093
-
The Cambridge Crystallographic Data Centre: Computer-based search, retrieval, analysis, and display of information
-
(1979)
Acta Crystallogr. B
, vol.35
, pp. 2331-2339
-
-
Allen, F.H.1
Bellard, S.2
Brice, M.D.3
Cartwright, B.A.4
Doubleday, A.5
Higgs, H.6
Hummelink, T.7
Hummelink-Peters, B.G.8
Kennard, O.9
Motherwell, W.D.S.10
Rodgers, J.R.11
Watson, D.G.12
-
10
-
-
0348244547
-
All-atom empirical force field for nucleic acids. I. Parameter optimization based on small molecule and condensed phase macromolecular target data
-
(2000)
J. Comp. Chem.
, vol.21
, pp. 86-104
-
-
Foloppe, N.1
Mackerell A.D., Jr.2
-
12
-
-
36549097731
-
Extensive theoretical-studies of the hydrogen-bonded complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H+ F2H-, and (NH3)2
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 2279-2289
-
-
Frisch, M.J.1
Del Bene, J.E.2
Binkley, J.S.3
Schaefer, H.F.4
-
13
-
-
84881454506
-
-
Gaussian, Inc., Pittsburgh, PA
-
(1998)
Gaussian 98, Revision A.6
-
-
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.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Gonzalez, C.55
Head-Gordon, M.56
Replogle, E.S.57
Pople, J.A.58
more..
-
19
-
-
0000399648
-
Quantum chemistry study of the van der Waals dimers of benzene, naphthalene, and anthracene: Crossed (D2d) and parallel-displaced (C2h) dimers of very similar energies in the linear polyacenes
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 2953-2957
-
-
Gonzalez, C.1
Lim, E.C.2
-
23
-
-
0343213055
-
Performance of empirical potentials (AMBER, CFF95, CVFF, CHARMM, OPLS, POLTEV), semiempirical quantum chemical methods (AM1, MNDO/M, PM3, and ab initio Hartree-Fock method for interaction of DNA bases: Comparison with nonempirical beyond Hartree-Fock results
-
(1997)
J. Comp. Chem.
, vol.18
, pp. 1136-1150
-
-
Hobza, P.1
Kabelac, M.2
Sponer, J.3
Mejzlik, P.4
Vondrasek, J.5
-
25
-
-
0000965687
-
Structure, energetics and dynamics of the nucleic acid base pairs: Nonempirical ab initio calculations
-
(1999)
Chem. Rev.
, vol.99
, pp. 3247-3276
-
-
Hobza, P.1
Sponer, J.2
-
27
-
-
0001120760
-
Preorganization of DNA: Design principles for improving nucleic acid recognition by synthetic oligonucleotides
-
(1997)
Chem. Rev.
, vol.97
, pp. 1473-1487
-
-
Kool, E.T.1
-
33
-
-
0041784950
-
All-atom empirical potential for molecular modeling and dynamics studies of proteins
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 3586-3616
-
-
MacKerell, A.1
Bashford, D.2
Bellott, M.3
Dunbrack, R.4
Evanseck, J.5
Field, M.6
Fischer, S.7
Gao, J.8
Guo, H.9
Ha, S.10
Joseph-McCarthy, D.11
Kuchnir, L.12
Kuczera, K.13
Lau, F.14
Mattos, C.15
Michnick, S.16
Ngo, T.17
Nguyen, D.18
Prodhom, B.19
Reiher, W.20
Roux, B.21
Schlenkrich, M.22
Smith, J.23
Stote, R.24
Straub, J.25
Watanabe, M.26
Wiorkiewicz-Kuczera, J.27
Yin, D.28
Karplus, M.29
more..
-
38
-
-
0001543861
-
Aromatic stacking interactions in aqueous solution: Evidence that neither classical hydrophobic effects nor dispersion forces are important
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 4993-4994
-
-
Newcomb, L.F.1
Gellman, S.H.2
-
44
-
-
84893169025
-
General atomic and molecular electronic-structure system
-
(1993)
J. Comp. 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.A.13
-
46
-
-
33748621478
-
Nature of nucleic acid-base stacking: Nonempirical ab initio and empirical potential characterization of 10 stacked base dimers. Comparison of stacked and h-bonded base pairs
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 5590-5596
-
-
Sponer, J.1
Leszczynski, J.2
Hobza, P.3
-
51
-
-
0021757436
-
A new force field for molecular mechanical simulation of nucleic acids and proteins
-
(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.7
Weiner, P.8
|