OALib Journal期刊
ISSN: 2333-9721
费用:99美元
|
|
|
生物大分子体系量子化学计算方法新进展
Keywords: 量子化学,生物大分子,计算方法
Abstract:
本文就近年来报道的4种研究生物大分子体系的量子化学计算方法(计算显微镜方法、定域分子轨道方法、线性标度半经验量子化学方法和并行算法)作了较为详细的介绍,并展望了该领域的研究前景。
References
[1] | [1 ] Hehre W J , Radom L , Pople J A , Ab Initio Molecular Orbital Theory , John Wiley & Sons, New York, 1986.
|
[2] | [7 ] Curtiss L A , Krishnan R, Pople J A , J. Chem. Phys. , 1993, 98 (2) , 1293—1298.
|
[3] | [8 ] Galli G, Parrinello M , Phys. Rev. Lett. , 1992, 69, 3547—3550.
|
[4] | [9 ] Li P X, Nunes R W , Vanderbilt D, Phys. Rev. , 1993, B 47, 10891—10894.
|
[5] | [10 ] Mauri F, Galli G, Car R, Phys. Rev. , 1994, B 50, 4316—4326.
|
[6] | [11 ] Ordejobn P, Drabdd D A , Grumbach M P, Martin R M , Phys. Rev. , 1993, B 48, 14646—14649.
|
[7] | [17 ] Bader R F W , Acc. Chem. Res. , 1985, 18 (1) , 9- 15.
|
[8] | [22 ] Stewart J J P, MO PAC7 Version -Manual (QCPE, Bloomington, 1993).
|
[9] | [24 ] York D M , Yang W , J. Am Chem. Soc. , 1996, 118, 10940- 10941.
|
[10] | [25 ] Pérez-Jorda J M , Yang W , Chem. Phys. Lett. , 1995, 241, 469- 476.
|
[11] | [26 ] Pérez-Jorda J M , Yang W , J. Chem. Phys. , 1996, 104, 8003- 8006.
|
[12] | [27 ] White C A , Johnson B G, Gill P M , Chem. Phys. Lett. , 1994, 230, 8- 16.
|
[13] | [28 ] Strain M C, Scuseria G E, Frisch M J , Science, 1996, 271, 51- 53.
|
[14] | [30 ] Lee T S, York D M , Yang W , J. Chem. Phys. , 1996, 105 (7) , 2744- 2750.
|
[15] | [32 ] Colvin M E, Whiteside R A , Schaefer H F, Methodsin Quantum Chemistry (ed. Wilson S) , Plenum Press, N Y 1989, 167.
|
[16] | [33 ] Jassen C L , Seidl E T , Colvin M E, ACS Symp. Ser. , 1995, 592 (Parallel Computingin Computational Chemistry ) , 47- 61.
|
[17] | [2 ] Parr R G, Yang W , Density -Functional Theory of Atomsand Molecules, Oxford, Oxford Univ. ,1989.
|
[18] | [3 ] Pople J A , Head-Gordon M , Pagharachari K, J. Chem. , Phys. , 1987, 87, 5968- 5975.
|
[19] | [4 ] Pople J A , Head-Gordon M , Fox D J , Krishnan R, Curtiss L A , J. Chem. Phys. , 1989, 90 (10) ,5622- 5629.
|
[20] | [5 ] Curtiss L A , Jones C, Trucks G W , Krishnan R, Pople J A , J. Chem. Phys. , 1990, 93 (4) , 2537- 2545.
|
[21] | [6 ] Curtiss L A , Krishnan R, Trucks G W , Pople J A , J. Chem. Phys. , 1991, 94 (11) , 7221—7230.
|
[22] | [12 ] Stechel E B, Williams A P, Feibelman P J , Phys. Rev. , 1993, B 49, 10088—10101.
|
[23] | [13 ] Goedecker S, Colombo L , Phys. Rev. Lett. , 1994, B 73, 122- 125.
|
[24] | [14 ] Walker P D, Mezey P G, J. Am. Chem. Soc. , 1993, 115, 12423- 12430.
|
[25] | [15 ] Mezey P G, J. Phys. Chem. , 1995, 99, 4947- 4954.
|
[26] | [16 ] Bader R F W , Nguyen-Dang T T , Adv. Quantum Chem. , 1981, 14, 63- 124.
|
[27] | [18 ] Chang C, Bader R FW , J. Phys. Chem. , 1992, 96, 1654- 1662.
|
[28] | [19 ] Pichon-Pesme V , Lecomte C, Wiest R, Benard M , J. Am. Chem. Soc. , 1992, 114, 2713- 2715.
|
[29] | [20 ] Stewart J J P, Int. J. Quantum Chem. , 1996, 58 (2) , 133- 146.
|
[30] | [21 ] Stewart J J P, J. Comput.-Aided Mol. Des. , 1990, 4 (1) , 1- 105.
|
[31] | [23 ] Yang W , J. Mol. Struct. (TH EOCH EM ) , 1992, 87, 461- 479.
|
[32] | [29 ] Yang W , Lee T S, J. Chem. Phys. , 1995, 103, 5674- 5678.
|
[33] | [31 ] Weist R, Demuynck J , Benard M , Rohmer M , Ernenwein R, Comput. Phys. Commun. , 1991, 62,107- 124.
|
Full-Text
|
|
Contact Us
service@oalib.com QQ:3279437679 
WhatsApp +8615387084133
|
|