[gmx-users] Hydroxyapatite MD odd behavior

Justin Lemkul jalemkul at vt.edu
Sat Jul 28 04:29:31 CEST 2012



On 7/27/12 8:54 PM, Ramon Garduno wrote:
> Dear Justin,
>
> Thanks for your quick reply. Actually, we think that the topology is OK,
> however HAP's parameters could be wrong, we are checking on this...
>

I would say that the topology being OK and the parameters being wrong are 
contradictory statements ;)

> These are the topology files used for HAP. The names associated to the atoms
> present on the slab are:
>

Can you reduce the system to just one molecule?  It appears there are several 
molecules in the .itp below and it's quite hard to keep track of everything 
without seeing the corresponding coordinate file as well.  A single molecule 
would be a lot easier to deal with, and a coordinate file would allow for better 
troubleshooting (the smaller, the better).

-Justin

> ACa - Ca2+
> AP   -  P
> AO1 - O(P)
> AO4 - O(H)
> AH   - H
>
> 1- ffnonbonded.itp
> [ atomtypes ]
> ;name  at.num   mass      charge  ptype       c6           c12
>    ACa          40.0800     0.000     A  7.34375e-05   4.755341e-08
>     AP          30.9738     0.000     A  1.6701174e-03 2.9953696e-06
>    AO1          15.9994     0.000     A  1.8737825e-04 1.4573462e-07
>    AO4          15.9994     0.000     A  9.793663e-05  8.5730467e-08
>     AH          1.00800     0.000     A  7.17e-11      5.497e-16
>
> [ nonbond_params ]
> ;      i       j   func     c6           c12
>       ACa      ACa  1  7.34375e-05   4.755341e-08
>       ACa      AO4  1  8.480696e-05  6.38496e-08
>       ACa       AH  1  7.2564e-08    5.112734e-12
>       ACa      AO1  1  1.173055e-04  8.324769e-08
>       ACa       AP  1  3.50213e-04   3.77223e-07
>       AO4      AO4  1  1.8737825e-04 8.5730467e-08
>       AO4       AH  1  8.37977e-08   6.864841e-12
>       AO4      AO1  1  1.354666e-04  1.117761e-07
>       AO4       AP  1  1.2789279e-03 5.0674888e-07
>        AH       AH  1  7.17e-11      5.497e-16
>        AH      AO1  1  1.159095e-07  8.950437e-12
>        AH       AP  1  3.460454e-07  4.057776e-11
>       AO1      AO1  1  1.8737825e-04 1.4573462e-07
>       AO1       AP  1  5.594137e-04  6.607035e-07
>        AP       AP  1  1.6701174e-03 2.9953696e-06
>
> 2- HAP-MODEL4-100.itp
> ;; topology file for a HAP, created by Eduardo Villarreal & Ramon Garduno
> ;; from hap.itp taken from diferente papers
> ;; one can use Gromacs force-field files (ffgmx*.itp)
> ;; If you use this topology file, please cite to Eduardo Villarreal & Ramon
> Garduno
> ;;
>
> [ moleculetype ]
> ; Name   nrexcl
> HAP      3
>
> [ atoms ]
> ;aqui se hace coincidir cada atomo en la celda de unidad
> ;   id    atype   resnr resane    aname   cgnr        charge      mass
>       1      AO1      1    HAP      O3A       1        -1.4000   15.9994
>       2      AO1      1    HAP      O3B       2        -1.4000   15.9994
>       3      AO1      1    HAP      O3C       3        -1.4000   15.9994
>       4      AO1      1    HAP      O3D       4        -1.4000   15.9994
>       5      AO1      1    HAP      O3E       5        -1.4000   15.9994
>       6      AO1      1    HAP      O3F       6        -1.4000   15.9994
>       7      AO1      1    HAP      O3G       7        -1.4000   15.9994
>       8      AO1      1    HAP      O3H       8        -1.4000   15.9994
>       9      AO1      1    HAP      O3I       9        -1.4000   15.9994
>      10      AO1      1    HAP      O3J      10        -1.4000   15.9994
>      11      AO1      1    HAP      O3K      11        -1.4000   15.9994
>      12      AO1      1    HAP      O3L      12        -1.4000   15.9994
>      13      AO1      1    HAP      O3M       7        -1.4000   15.9994
>      14      AO1      1    HAP      O3N       8        -1.4000   15.9994
>      15      AO1      1    HAP      O3O       9        -1.4000   15.9994
>      16      AO1      1    HAP      O3P      10        -1.4000   15.9994
>      17      AO1      1    HAP      O3Q      11        -1.4000   15.9994
>      18      AO1      1    HAP      O3R      12        -1.4000   15.9994
>      19      AO1      1    HAP      O3S       1        -1.4000   15.9994
>      20      AO1      1    HAP      O3T       2        -1.4000   15.9994
>      21      AO1      1    HAP      O3U       3        -1.4000   15.9994
>      22      AO1      1    HAP      O3V       4        -1.4000   15.9994
>      23      AO1      1    HAP      O3W       5        -1.4000   15.9994
>      24      AO1      1    HAP      O3X       6        -1.4000   15.9994
>      25      AO1      1    HAP      O1A       1        -1.4000   15.9994
>      26      AO1      1    HAP      O1B       2        -1.4000   15.9994
>      27      AO1      1    HAP      O2A       1        -1.4000   15.9994
>      28      AO1      1    HAP      O2B       2        -1.4000   15.9994
>      29       AP      1    HAP      P1A       1         2.6000   30.9738
>      30       AP      1    HAP      P1B       2         2.6000   30.9738
>      31      ACa      1    HAP      CaA      17         2.0000   40.0800
>      32      ACa      1    HAP      CaB      18         2.0000   40.0800
>      33      AO1      1    HAP      O1C       3        -1.4000   15.9994
>      34      AO1      1    HAP      O1D       4        -1.4000   15.9994
>      35      AO1      1    HAP      O2C       3        -1.4000   15.9994
>      36      AO1      1    HAP      O2D       4        -1.4000   15.9994
>      37       AP      1    HAP      P1C       3         2.6000   30.9738
>      38       AP      1    HAP      P1D       4         2.6000   30.9738
>      39      ACa      1    HAP      CaC      19         2.0000   40.0800
>      40      ACa      1    HAP      CaD      20         2.0000   40.0800
>      41      AO1      1    HAP      O1E       5        -1.4000   15.9994
>      42      AO1      1    HAP      O1F       6        -1.4000   15.9994
>      43      AO1      1    HAP      O2E       5        -1.4000   15.9994
>      44      AO1      1    HAP      O2F       6        -1.4000   15.9994
>      45       AP      1    HAP      P1E       5         2.6000   30.9738
>      46       AP      1    HAP      P1F       6         2.6000   30.9738
>      47      ACa      1    HAP      CaE      21         2.0000   40.0800
>      48      ACa      1    HAP      CaF      22         2.0000   40.0800
>      49      AO1      1    HAP      O1G       7        -1.4000   15.9994
>      50      AO1      1    HAP      O1H       8        -1.4000   15.9994
>      51      AO1      1    HAP      O2G       7        -1.4000   15.9994
>      52      AO1      1    HAP      O2H       8        -1.4000   15.9994
>      53       AP      1    HAP      P1G       7         2.6000   30.9738
>      54       AP      1    HAP      P1H       8         2.6000   30.9738
>      55      ACa      1    HAP      CaG      23         2.0000   40.0800
>      56      ACa      1    HAP      CaH      24         2.0000   40.0800
>      57      AO1      1    HAP      O1I       9        -1.4000   15.9994
>      58      AO1      1    HAP      O1J      10        -1.4000   15.9994
>      59      AO1      1    HAP      O2I       9        -1.4000   15.9994
>      60      AO1      1    HAP      O2J      10        -1.4000   15.9994
>      61       AP      1    HAP      P1I       9         2.6000   30.9738
>      62       AP      1    HAP      P1J      10         2.6000   30.9738
>      63      ACa      1    HAP      CaI      25         2.0000   40.0800
>      64      ACa      1    HAP      CaJ      26         2.0000   40.0800
>      65      AO1      1    HAP      O1K      11        -1.4000   15.9994
>      66      AO1      1    HAP      O1L      12        -1.4000   15.9994
>      67      AO1      1    HAP      O2K      11        -1.4000   15.9994
>      68      AO1      1    HAP      O2L      12        -1.4000   15.9994
>      69       AP      1    HAP      P1K      11         2.6000   30.9738
>      70       AP      1    HAP      P1L      12         2.6000   30.9738
>      71      ACa      1    HAP      CaK      27         2.0000   40.0800
>      72      ACa      1    HAP      CaL      28         2.0000   40.0800
>      73      ACa      1    HAP      CaM      29         2.0000   40.0800
>      74      ACa      1    HAP      CaN      30         2.0000   40.0800
>      75      ACa      1    HAP      CaO      31         2.0000   40.0800
>      76      ACa      1    HAP      CaP      32         2.0000   40.0800
>      77      ACa      1    HAP      CaQ      33         2.0000   40.0800
>      78      ACa      1    HAP      CaR      34         2.0000   40.0800
>      79      ACa      1    HAP      CaS      35         2.0000   40.0800
>      80      ACa      1    HAP      CaT      36         2.0000   40.0800
>      81      AO4      1    HAP      O4A      13        -1.6000   15.9994
>      82      AO4      1    HAP      O4B      14        -1.6000   15.9994
>      83       AH      1    HAP      H1A      13         0.6000   1.00800
>      84       AH      1    HAP      H1B      14         0.6000   1.00800
>      85      AO4      1    HAP      O4C      15        -1.6000   15.9994
>      86      AO4      1    HAP      O4D      16        -1.6000   15.9994
>      87       AH      1    HAP      H1C      15         0.6000   1.00800
>      88       AH      1    HAP      H1D      16         0.6000   1.00800
>
>
> [ bonds ]
> ;aqui se ponen los enlaces que se encuentran el pdb
> ;  ai    aj funct           r0          kr
>        29       1       1 0.154E+00 6.0706E+03
>        29      19       1 0.154E+00 6.0706E+03
>        29      25       1 0.154E+00 6.0706E+03
>        29      27       1 0.154E+00 6.0706E+03
>        30       2       1 0.154E+00 6.0706E+03
>        30      20       1 0.154E+00 6.0706E+03
>        30      26       1 0.154E+00 6.0706E+03
>        30      28       1 0.154E+00 6.0706E+03
>        37       3       1 0.154E+00 6.0706E+03
>        37      21       1 0.154E+00 6.0706E+03
>        37      33       1 0.154E+00 6.0706E+03
>        37      35       1 0.154E+00 6.0706E+03
>        38       4       1 0.154E+00 6.0706E+03
>        38      22       1 0.154E+00 6.0706E+03
>        38      34       1 0.154E+00 6.0706E+03
>        38      36       1 0.154E+00 6.0706E+03
>        45       5       1 0.154E+00 6.0706E+03
>        45      23       1 0.154E+00 6.0706E+03
>        45      41       1 0.154E+00 6.0706E+03
>        45      43       1 0.154E+00 6.0706E+03
>        46       6       1 0.154E+00 6.0706E+03
>        46      24       1 0.154E+00 6.0706E+03
>        46      42       1 0.154E+00 6.0706E+03
>        46      44       1 0.154E+00 6.0706E+03
>        53       7       1 0.154E+00 6.0706E+03
>        53      13       1 0.154E+00 6.0706E+03
>        53      49       1 0.154E+00 6.0706E+03
>        53      51       1 0.154E+00 6.0706E+03
>        54       8       1 0.154E+00 6.0706E+03
>        54      14       1 0.154E+00 6.0706E+03
>        54      50       1 0.154E+00 6.0706E+03
>        54      52       1 0.154E+00 6.0706E+03
>        61       9       1 0.154E+00 6.0706E+03
>        61      15       1 0.154E+00 6.0706E+03
>        61      57       1 0.154E+00 6.0706E+03
>        61      59       1 0.154E+00 6.0706E+03
>        62      10       1 0.154E+00 6.0706E+03
>        62      16       1 0.154E+00 6.0706E+03
>        62      58       1 0.154E+00 6.0706E+03
>        62      60       1 0.154E+00 6.0706E+03
>        69      11       1 0.154E+00 6.0706E+03
>        69      17       1 0.154E+00 6.0706E+03
>        69      65       1 0.154E+00 6.0706E+03
>        69      67       1 0.154E+00 6.0706E+03
>        70      12       1 0.154E+00 6.0706E+03
>        70      18       1 0.154E+00 6.0706E+03
>        70      66       1 0.154E+00 6.0706E+03
>        70      68       1 0.154E+00 6.0706E+03
>        81      83       1 0.09600E+00 1.25317e+04
>        82      84       1 0.09600E+00 1.25317e+04
>        85      87       1 0.09600E+00 1.25317e+04
>        86      88       1 0.09600E+00 1.25317e+04
>
>
> [ pairs ]
> ;  ai    aj funct
>
> [ angles ]
> ;aqui se ponen los angulos posibles entre los enlaces
> ;  ai    aj    ak funct             0         k0
>         1      29      19       1 1.911E+00  4.973342e+04
>         1      29      25       1 1.911E+00  4.973342e+04
>         1      29      27       1 1.911E+00  4.973342e+04
>        19      29      25       1 1.911E+00  4.973342e+04
>        19      29      27       1 1.911E+00  4.973342e+04
>        25      29      27       1 1.911E+00  4.973342e+04
>         2      30      20       1 1.911E+00  4.973342e+04
>         2      30      26       1 1.911E+00  4.973342e+04
>         2      30      28       1 1.911E+00  4.973342e+04
>        20      30      26       1 1.911E+00  4.973342e+04
>        20      30      28       1 1.911E+00  4.973342e+04
>        26      30      28       1 1.911E+00  4.973342e+04
>         3      37      21       1 1.911E+00  4.973342e+04
>         3      37      33       1 1.911E+00  4.973342e+04
>         3      37      35       1 1.911E+00  4.973342e+04
>        21      37      33       1 1.911E+00  4.973342e+04
>        21      37      35       1 1.911E+00  4.973342e+04
>        33      37      35       1 1.911E+00  4.973342e+04
>         4      38      22       1 1.911E+00  4.973342e+04
>         4      38      34       1 1.911E+00  4.973342e+04
>         4      38      36       1 1.911E+00  4.973342e+04
>        22      38      34       1 1.911E+00  4.973342e+04
>        22      38      36       1 1.911E+00  4.973342e+04
>        34      38      36       1 1.911E+00  4.973342e+04
>         5      45      23       1 1.911E+00  4.973342e+04
>         5      45      41       1 1.911E+00  4.973342e+04
>         5      45      43       1 1.911E+00  4.973342e+04
>        23      45      41       1 1.911E+00  4.973342e+04
>        23      45      43       1 1.911E+00  4.973342e+04
>        41      45      43       1 1.911E+00  4.973342e+04
>         6      46      24       1 1.911E+00  4.973342e+04
>         6      46      42       1 1.911E+00  4.973342e+04
>         6      46      44       1 1.911E+00  4.973342e+04
>        24      46      42       1 1.911E+00  4.973342e+04
>        24      46      44       1 1.911E+00  4.973342e+04
>        42      46      44       1 1.911E+00  4.973342e+04
>         7      53      13       1 1.911E+00  4.973342e+04
>         7      53      49       1 1.911E+00  4.973342e+04
>         7      53      51       1 1.911E+00  4.973342e+04
>        13      53      49       1 1.911E+00  4.973342e+04
>        13      53      51       1 1.911E+00  4.973342e+04
>        49      53      51       1 1.911E+00  4.973342e+04
>         8      54      14       1 1.911E+00  4.973342e+04
>         8      54      50       1 1.911E+00  4.973342e+04
>         8      54      52       1 1.911E+00  4.973342e+04
>        14      54      50       1 1.911E+00  4.973342e+04
>        14      54      52       1 1.911E+00  4.973342e+04
>        50      54      52       1 1.911E+00  4.973342e+04
>         9      61      15       1 1.911E+00  4.973342e+04
>         9      61      57       1 1.911E+00  4.973342e+04
>         9      61      59       1 1.911E+00  4.973342e+04
>        15      61      57       1 1.911E+00  4.973342e+04
>        15      61      59       1 1.911E+00  4.973342e+04
>        57      61      59       1 1.911E+00  4.973342e+04
>        10      62      16       1 1.911E+00  4.973342e+04
>        10      62      58       1 1.911E+00  4.973342e+04
>        10      62      60       1 1.911E+00  4.973342e+04
>        16      62      58       1 1.911E+00  4.973342e+04
>        16      62      60       1 1.911E+00  4.973342e+04
>        58      62      60       1 1.911E+00  4.973342e+04
>        11      69      17       1 1.911E+00  4.973342e+04
>        11      69      65       1 1.911E+00  4.973342e+04
>        11      69      67       1 1.911E+00  4.973342e+04
>        17      69      65       1 1.911E+00  4.973342e+04
>        17      69      67       1 1.911E+00  4.973342e+04
>        65      69      67       1 1.911E+00  4.973342e+04
>        12      70      18       1 1.911E+00  4.973342e+04
>        12      70      66       1 1.911E+00  4.973342e+04
>        12      70      68       1 1.911E+00  4.973342e+04
>        18      70      66       1 1.911E+00  4.973342e+04
>        18      70      68       1 1.911E+00  4.973342e+04
>        66      70      68       1 1.911E+00  4.973342e+04
>
> [ dihedrals ]
> ;  ai    aj    ak    al funct   phi0     cp     mult
>
> ; Include Position restraint file
> ;#ifdef POSRES_HAP
> ;#include "hap_posre.itp"
> ;#endif
>
>
> 3- hap_posre.itp
> ; position restraints for HAP of Generated by trjconv :
> Model-4-HAP-scelda2-100-10bx5c t=   0.00000
>
> [ position_restraints ]
> ;  i funct       fcx        fcy        fcz
>     1    1     1000000   1000000   1000000
>     2    1     1000000   1000000   1000000
>     3    1     1000000   1000000   1000000
>     4    1     1000000   1000000   1000000
>     5    1     1000000   1000000   1000000
>     6    1     1000000   1000000   1000000
>     7    1     1000000   1000000   1000000
>     8    1     1000000   1000000   1000000
>     9    1     1000000   1000000   1000000
>    10    1     1000000   1000000   1000000
>    11    1     1000000   1000000   1000000
>    12    1     1000000   1000000   1000000
>    13    1     1000000   1000000   1000000
>    14    1     1000000   1000000   1000000
>    15    1     1000000   1000000   1000000
>    16    1     1000000   1000000   1000000
>    17    1     1000000   1000000   1000000
>    18    1     1000000   1000000   1000000
>    19    1     1000000   1000000   1000000
>    20    1     1000000   1000000   1000000
>    21    1     1000000   1000000   1000000
>    22    1     1000000   1000000   1000000
>    23    1     1000000   1000000   1000000
>    24    1     1000000   1000000   1000000
>    25    1     1000000   1000000   1000000
>    26    1     1000000   1000000   1000000
>    27    1     1000000   1000000   1000000
>    28    1     1000000   1000000   1000000
>    29    1     1000000   1000000   1000000
>    30    1     1000000   1000000   1000000
>    31    1     1000000   1000000   1000000
>    32    1     1000000   1000000   1000000
>    33    1     1000000   1000000   1000000
>    34    1     1000000   1000000   1000000
>    35    1     1000000   1000000   1000000
>    36    1     1000000   1000000   1000000
>    37    1     1000000   1000000   1000000
>    38    1     1000000   1000000   1000000
>    39    1     1000000   1000000   1000000
>    40    1     1000000   1000000   1000000
>    41    1     1000000   1000000   1000000
>    42    1     1000000   1000000   1000000
>    43    1     1000000   1000000   1000000
>    44    1     1000000   1000000   1000000
>    45    1     1000000   1000000   1000000
>    46    1     1000000   1000000   1000000
>    47    1     1000000   1000000   1000000
>    48    1     1000000   1000000   1000000
>    49    1     1000000   1000000   1000000
>    50    1     1000000   1000000   1000000
>    51    1     1000000   1000000   1000000
>    52    1     1000000   1000000   1000000
>    53    1     1000000   1000000   1000000
>    54    1     1000000   1000000   1000000
>    55    1     1000000   1000000   1000000
>    56    1     1000000   1000000   1000000
>    57    1     1000000   1000000   1000000
>    58    1     1000000   1000000   1000000
>    59    1     1000000   1000000   1000000
>    60    1     1000000   1000000   1000000
>    61    1     1000000   1000000   1000000
>    62    1     1000000   1000000   1000000
>    63    1     1000000   1000000   1000000
>    64    1     1000000   1000000   1000000
>    65    1     1000000   1000000   1000000
>    66    1     1000000   1000000   1000000
>    67    1     1000000   1000000   1000000
>    68    1     1000000   1000000   1000000
>    69    1     1000000   1000000   1000000
>    70    1     1000000   1000000   1000000
>    71    1     1000000   1000000   1000000
>    72    1     1000000   1000000   1000000
>    73    1     1000000   1000000   1000000
>    74    1     1000000   1000000   1000000
>    75    1     1000000   1000000   1000000
>    76    1     1000000   1000000   1000000
>    77    1     1000000   1000000   1000000
>    78    1     1000000   1000000   1000000
>    79    1     1000000   1000000   1000000
>    80    1     1000000   1000000   1000000
>    81    1     1000000   1000000   1000000
>    82    1     1000000   1000000   1000000
>    83    1     1000000   1000000   1000000
>    84    1     1000000   1000000   1000000
>    85    1     1000000   1000000   1000000
>    86    1     1000000   1000000   1000000
>    87    1     1000000   1000000   1000000
>    88    1     1000000   1000000   1000000
>
> 4- topol.top
> ; Include forcefield parameters
> #include "gromos_HAP.ff/forcefield.itp"
>
>
> ; Include HAP crystal slap topology
> #include "HAP-MODEL4-100.itp"
> #ifdef POSRES_HAP
> #include "hap_posre.itp"
> #endif
>
>
> ; Include water topology
> #include "gromos53a6_HAP.ff/spc.itp"
>
> #ifdef POSRES_WATER
> ; Position restraint for each water oxygen
> [ position_restraints ]
> ;  i funct       fcx        fcy        fcz
>     1    1       1000       1000       1000
> #endif
>
> ; Include topology for ions
> #include "gromos53a6_HAP.ff/ions.itp"
>
> [ system ]
> ; Name
> newbox-pep2 in water
>
> [ molecules ]
> ; Compound        #mols
> HAP                1
>
> Looking forward to your comments...
>
> Cheers,
> Ramon
>
>
> On Wed, 25 Jul 2012 15:10:43 -0400, Justin Lemkul wrote
>> On 7/25/12 2:32 PM, Ramon Garduno wrote:
>>> Dear gmx friends:
>>>
>>> We are modeling a solvated hydroxyapatite(HAP)-protein complex. We have
>>> minimized and equilibrated this system to 300K under NVT.
>>>
>>> The odd behavior is observed when we start an NPT simulation. In the very
>>> first ps we observed that the oxygens bound (initially) to phosphorous in
>>> phosphate tetrahedon assume a geometry in which all four oxygens are grouped
>>> together like this P=O, however we never receive an error message.
>>>
>>> The bond lenghts have been constrained using the SHAKE algorithm.
>>>
>>> HAP is in the form of a crystal slab. The HAP parameters we have used were
>>> taken from Dinesh-Katti's paper [Polymer 48 (2007) 664-674], in turn, Katti
>>> took the HAP parameters from Hauptmann [Phys Chem Chem Phys  (2003) 5,
> 635-639].
>>>
>>> Katti's parameters were parameterized to CVFF. We have made ​​the
>>> corresponding unit convertions to fit those requiered in GROMACS v4.5. In
>>> short, we have used NON_BONDED (Homonuclear and Heteronuclear van der Waals
>>> terms), BONDED parameters (ffnonbonded.itp and HAP.itp), and the same PARTIAL
>>> ATOMIC CHARGES as those reported by Katti's group.
>>>
>>> In order to avoid the odd behaviour observed in the tetrahedral phosphate, we
>>> have used strong position restraints but the odd behaviour is still present.
>>> We also used freeze groups but with this command it is not possible to
>>> equilibrate the system under NPT.
>>>
>>> Do you have some suggestions to solve this problem?
>>>
>>
>> It sounds like a topology error, but without seeing the .itp file,
>> it's hard to guess.
>>
>> -Justin
>>
>> --
>> ========================================
>>
>> Justin A. Lemkul, Ph.D.
>> Research Scientist
>> Department of Biochemistry
>> Virginia Tech
>> Blacksburg, VA
>> jalemkul[at]vt.edu | (540) 231-9080
>> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>>
>> ========================================
>> --
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>
> --
> Open WebMail Project (http://openwebmail.org)
>

-- 
========================================

Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================



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