Higher order multipole moments for molecular dynamics simulations

Journal of Molecular Modeling

Volumn 15, Issue 6, 2009, Pages 687-694

  Plattner, Nuria ^a   Meuwly, Markus ^a  

^a UNIVERSITY OF BASEL   (Switzerland)

Author keywords

Cumulative atomic multipole moments; Distributed multipole analysis; Electron density distribution; Molecular dynamics; Multipole moments; Point charges; Theory of atoms in molecules

Indexed keywords

ALANINE; GLYCINE; WATER;

ACCURACY; CALCULATION; CONFERENCE PAPER; CRYSTAL STRUCTURE; DENSITY; ELECTRIC FIELD; ELECTRIC POTENTIAL; ENERGY CONSERVATION; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROCESS MODEL; SIMULATION; SURFACE PROPERTY;

ALANINE; ALGORITHMS; COMPUTER SIMULATION; ELECTRONS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; STATIC ELECTRICITY; WATER;

EID: 67349163775     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-009-0465-6     Document Type: Conference Paper

References (26)

1. Bader RFW (1990) Atoms in molecules; a quantum theory. Clarendon, Oxford
2. Besler BH, Merz KM, Kollman PA (1990) J Comp Chem 11:431-439
3. Coombes DS, Price SL, Willock DJ, Leslie M (1996) J Phys Chem 100:7352-7360
4. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SES, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg J, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, revision c.01. Gaussian, Inc., Wallingford CT
5. Gray AE, Day GM, Leslie M, Price SL (2004) Mol Phys 102:1067-1083
6. Jorgensen WL, Chandrasekhar JD, Madura JD, Impey RW, Klein ML (1983) J Chem Phys 79:926
7. Joubert L, Popelier PLA (2002) Mol Phys 100:3357-3365
8. Karamertzanis PG, Price SL (2006) J Chem Theo Comp 2:1184-1199
9. Kedzierski P, Sokalski WA (2001) J Comp Chem 22:1082-1097
10. Koch U, Popelier PLA, Stone AJ (1995) Chem Phys Lett 238:253-260
11. Leslie M (2008) Mol Phys 106:1567-1578
12. MacKerell AD Jr, Bashford D, Bellott M, Dunbrack RL Jr, Evanseck JD, Field MJ, Fischer S, Gao J, Guo H, Ha S, Joseph-McCarthy D, Kuchnir L, Kuczera K, Lau FTK, Mattos C, Michnick S, Ngo T, Nguyen DT, Prodhom B, Reiher WE III, Roux B, Schlenkrich M, Smith JC, Stote R, Straub JE, Watanabe M, Wiorkiewicz-Kuczera J, Yin D, Karplus M (1998) J Phys Chem B 102:3586-3616
13. Mulliken RS (1955) J Chem Phys 23:1833-1840
14. Plattner N, Bandi T, Doll JD, Freeman DL, Meuwly M (2008) Mol Phys 106:1675-1684
15. Plattner N, Meuwly M (2008a) Chem Phys Chem 9:1271-1277
16. Plattner N, Meuwly M (2008b) Biophys J 94:2505-2515
17. Price SL (1996) J Chem Soc Faraday Trans 92:2997-3008
18. Price SL, Stone AJ (1992) JCSF 88:1755-1763
19. Ren P, Ponder JW (2002) J Comput Chem 23:14971506
20. Singh UC, Kollman PA (1984) J Comput Chem 5:129-145
21. Sokalski WA, Poirier RA (1983) Chem Phys Lett 98:86-92
22. Stone AJ (1981) Chem Phys Lett 83:233-239
23. Stone AJ (1996) The theory of intermolecular forces. Clarendon, Oxford
24. Stone AJ (2005) J Chem Theor Comp 1:1128-1132
25. Stone AJ, Alderton M (1985) Mol Phys 56:1047-1064
26. Weiner SJ, Kollman PA, Case DA, Singh UC, Ghio C, Alagona G, Profeta S Jr, Weiner P (1984) J Am Chem Soc 106:765