IMPLEMENTATION OF A MACROMOLECULAR MECHANICS PROGRAM ON A CYBER-205 SUPERCOMPUTER

被引:7
作者
GALLION, SL [1 ]
LEVY, RM [1 ]
WEINER, PK [1 ]
HIRATA, F [1 ]
机构
[1] RUTGERS STATE UNIV,DEPT CHEM,NEW BRUNSWICK,NJ 08903
来源
COMPUTERS & CHEMISTRY | 1986年 / 10卷 / 03期
关键词
This work has been supported in part by grants from use of empirical energy functions of the molecular the National Institutes of Health (GM-30580) and the Na- mechanics type. These functions contain terms de-tional Science Foundation Office of Advanced ScientificC om-scribing covalent bond interactions. bond angle inter- puting (DMB 8541242/8306023). R.M.L. is an Alfred P. actions; torsional angle interactions and nonbonded Sloan Foundation Fellow and the recipient of an NIH Research Carreer Development Award. (van der Waals; hydrogen bond; and Coulomb) inter- tAnthor to whom correspondences hould be addressed. actions. The macromolecular mechanics program we 165;
D O I
10.1016/0097-8485(86)80008-0
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
11
引用
收藏
页码:165 / 173
页数:9
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共 11 条
  • [1] IMPLEMENTATION OF AN ELECTRONIC-STRUCTURE PROGRAM SYSTEM ON THE CYBER 205
    AHLRICHS, R
    BOHM, HJ
    EHRHARDT, C
    SCHARF, P
    SCHIFFER, H
    LISCHKA, H
    SCHINDLER, M
    [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (03) : 200 - 208
  • [2] 3-DIMENSIONAL STRUCTURE OF THE COMPLEX OF THE RHIZOPUS-CHINENSIS CARBOXYL PROTEINASE AND PEPSTATIN AT 2.5-A RESOLUTION
    BOTT, R
    SUBRAMANIAN, E
    DAVIES, DR
    [J]. BIOCHEMISTRY, 1982, 21 (26) : 6956 - 6962
  • [3] Hockney R., 1981, PARALLEL COMPUTERS
  • [4] SUPERCOMPUTERS
    LEVINE, RD
    [J]. SCIENTIFIC AMERICAN, 1982, 246 (01) : 118 - &
  • [5] MOLECULAR-DYNAMICS OF MYOGLOBIN AT 298-DEGREES-K - RESULTS FROM A 300-PS COMPUTER-SIMULATION
    LEVY, RM
    SHERIDAN, RP
    KEEPERS, JW
    DUBEY, GS
    SWAMINATHAN, S
    KARPLUS, M
    [J]. BIOPHYSICAL JOURNAL, 1985, 48 (03) : 509 - 518
  • [6] LEVY RM, 1985, COMMENTS CELLULAR MO
  • [7] RAPPE AK, 1985, J COMPUT CHEM, V5, P471
  • [8] VANGUNSTEREN WF, 1983, P NATL ACAD SCI-BIOL, V80, P4315
  • [9] ON SEARCHING NEIGHBORS IN COMPUTER-SIMULATIONS OF MACROMOLECULAR SYSTEMS
    VANGUNSTEREN, WF
    BERENDSEN, HJC
    COLONNA, F
    PERAHIA, D
    HOLLENBERG, JP
    LELLOUCH, D
    [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1984, 5 (03) : 272 - 279
  • [10] VECTORIZATION OF MOLECULAR-DYNAMICS FORTRAN PROGRAMS USING THE CYBER-205 VECTOR PROCESSING COMPUTER
    VOGELSANG, R
    SCHOEN, M
    HOHEISEL, C
    [J]. COMPUTER PHYSICS COMMUNICATIONS, 1983, 30 (03) : 235 - 241