GLYCAM PARAMETERS (FOR AMBER 8.0, RESP 0.010), COPYRIGHT CCRC 2004 CG 12.01 ! sp3 C aliphatic CT 12.01 sp3 C aliphatic CY 12.01 sp3 C aliphatic - for sialic acid only! C 12.01 sp2 C carbonyl group CP 12.01 sp3 C aliphatic - carbon atom bonded to an oxygen atom bonded to a phosphorus atom CK 12.01 sp2 C alkenes CJ 12.01 sp2 C alkenes for adjacent double bonds H 1.008 H Bonded to nitrogen atoms H1 1.008 H aliph. bond. to C with 1 electrwd. groups H2 1.008 H aliph. bond. to C with 2 electrwd. groups HC 1.008 H aliph. bond. to C without electrwd. groups HO 1.008 H hydroxyl group HW 1.008 H TIP3P water HA 1.008 H aliph. bond. to C in alkenes eg CK HP 1.008 H bonded to C next to positively charged group N 14.01 sp2 N amide group NT 14.01 sp3 N amine group N3 14.01 sp3 N for charged amino groups (Lys, phospholipids, etc) O 16.00 O carbonyl group O2 16.00 O carboxyl group OH 16.00 O hydroxyl group OS 16.00 O ether OY 16.00 O ether - for sialic acid only! OW 16.00 O TIP3P water S 32.06 sulphur in sulphates ABY 03/15/05 SM 32.06 sulfane carbohydrate linkage (-CH2-S-CH2-) P 30.97 phosphate in phosphates ABY 04/24/05 C H HO N NA NB NC N2 NT N2 N3 N* O OH OS P O2 S -N 238.0 1.675 ***G06 MT using avg value from ZULPIF and ZULPIF01 (CSD 1.638 A) CG-SM 237.0 1.810 ***changed from 222.0 based on methanethiol nmodes N3-H 434.0 1.010 Parm94 N3-CG 355.0 1.490 Methanaminium (eqm value from crystal avg) CJ-CK 350.9 1.467 CRC manual for 1,3-butadiene OS-CJ 454.5 1.359 copy of OS-CK OS-CK 454.5 1.359 Methoxyethene (JACS 1993, 115, 11921) CJ-CJ 629.0 1.337 copy of CK-CK CK-CK 629.0 1.337 JCC 1996, 17 (5&6),669 CG-CJ 324.0 1.514 copy of CG-CK CG-CK 324.0 1.514 JCC 1996, 17 (5&6),669 CJ-HA 360.0 1.095 copy of CK-HA CK-HA 360.0 1.095 Ethane for alkenes CG-HP 360.0 1.095 Copy of CG-HC NT-H 434.0 1.010 Parm99 NT-CG 352.0 1.470 K calculated from methyl amine (eqm value from crystal average) CG-CP 310.0 1.520 Copy of CG-CG CP-H2 340.0 1.090 Copy of CG-H1 CP-H1 340.0 1.090 Copy of CG-H1 CP-OS 285.0 1.460 Copy of CG-OS P -OS 230.0 1.610 Parm94 P -O2 525.0 1.480 Parm94 S -OS 206.0 1.589 K calculated from methyl sulphate (eqm value from THEOCHEM 395/396 (1997) 107-122) S -O2 620.0 1.440 K calculated from methyl sulphate (eqm value from THEOCHEM 395/396 (1997) 107-122) C -OS 450.0 1.323 Parm99 OW-HW 553.0 0.9572 TIP3P water HW-HW 553.0 1.5136 TIP3P water CG-CG 310.0 1.520 Butane (gauche, and trans) CG-HC 340.0 1.090 Parm94 CG-H1 340.0 1.090 Parm94 CG-H2 340.0 1.090 Parm94 CG-OH 320.0 1.430 Methanol CG-C 220.0 1.530 2-Methylpropanoate CG-N 337.0 1.450 N-Methylethanamide C -O 570.0 1.229 Parm94 C -N 490.0 1.335 Parm94 C -O2 656.0 1.250 Parm94 C -HC 331.0 1.090 Parm91 C -H1 410.0 1.092 Methanol OH-HO 553.0 0.960 Methanol N -H 434.0 1.010 Parm94 CY-OH 320.0 1.410 Parm94 - for sialic acid only! CG-OS 285.0 1.460 Parm94 K calculated from methyl sulphate (eqm value from THEOCHEM 395/396 (1997) 107-122) CG-OY 320.0 1.410 Parm94 - for sialic acid only! CY-CG 310.0 1.520 Butane (gauche, and trans) - for sialic acid only! CY-OS 320.0 1.410 Parm94 - for sialic acid only! CY-OY 320.0 1.410 Parm94 - for sialic acid only! CY-C 220.0 1.530 2-Methylpropanoate - for sialic acid only! S -N -CG 31.0 110.0 avg value from ZULPIF & ZULPIF01 118.4 deg O2-S -N 84.0 108.0 avg value from ZULPIF & ZULPIF01 106.4 deg S -N -H 37.5 121.2 avg value from QM 6-31++g** 114.0 deg (ethylsulfamate) CG-CG-SM 50.0 108.6 AA cys CG-SM-CG 50.0 109.5 AA cyx H1-CG-SM 50.0 109.5 AA cys changed based on NMA nmodes HC-CG-SM 50.0 109.5 AA cys changed based on NMA nmodes H -N3-CG 45.5 109.2 Methanaminium (eqm. value copied from H -NT-CG) H -N3-H 35.0 109.5 Parm94 N3-CG-HP 57.0 109.6 Methanaminium (eqm. value copied from NT-CG-H1) CJ-CG-CK 46.7 111.5 copy of CK-CG-CK CK-CG-CK 46.7 111.5 K calculated from 1,4-pentadiene (value from ED of C2 and CS conformers JACS 1987,109,24,7304-7309 108.9 deg) CJ-CG-CJ 46.7 111.5 copy of CK-CG-CK OS-CJ-HA 65.1 107.5 copy of OS-CK-HA OS-CK-HA 65.1 107.5 K calculated from methoxyethene (value from J Mol Struct 102 (1983) pg 333-345 methoxyethene 108.3 deg) CG-OS-CJ 38.0 107.0 copy of CG-OS-CK CG-OS-CK 38.0 107.0 K calculated from methoxyethene (value from J Mol Struct 28 (1975) pg 193-203 methoxyethene 118.3 deg) OS-CJ-CJ 59.5 119.0 copy of OS-CK-CK OS-CK-CK 59.5 119.0 K calculated from methoxyethene (value from J Mol Struct 28 (1975) pg 193-203 methoxyethene 127.7 deg) CG-CJ-CG 46.1 115.6 copy of CG-CK-CG CG-CK-CG 46.1 115.6 K calculated from 2-methylpropene (eqm value from ED,MW average 115.6 deg) CK-CJ-HA 32.7 126.4 copy of CJ-CK-HA CJ-CK-HA 32.7 126.4 K calculated from 1,3-butadiene (value form ED of 1,3-butadiene 120.9 deg) CK-CJ-CJ 49.4 127.7 copy of CK-CK-CJ CK-CK-CJ 49.4 127.7 K calculated from 1,3-butadiene (eqm value from ED 124.4 deg) HA-CJ-HA 31.3 117.4 copy of HA-CK-HA HA-CK-HA 31.3 117.4 K calculated from ethylene (eqm value from ED,MW average) HA-CJ-CJ 38.2 121.3 copy of HA-CK-CK HA-CK-CK 38.2 121.3 K calculated from ethylene (eqm value from ED,MW average) H1-CG-CJ 56.0 111.5 copy of H1-CG-CK H1-CG-CK 56.0 111.5 Copy of HC-CG-CK HC-CG-CJ 41.4 114.0 copy of HC-CG-CK HC-CG-CK 41.4 114.0 K calculated from propene (eqm value from JMS 1973,17,207-223,ED 111.7 deg) HA-CJ-CG 50.0 114.0 copy of HA-CK-CG HA-CK-CG 50.0 114.0 K calculated from propene (eqm value from ED,MW average) CG-CJ-CJ 47.9 122.5 copy of CG-CK-CK CG-CK-CK 47.9 122.5 K calculated from propene (eqm value from JMS 1973,17,207-223,ED 124.3 deg) CG-CG-CJ 43.0 112.0 copy of CG-CG-CK CG-CG-CK 43.0 112.0 K calculated from but-1-ene (eqm value from JACS 1980,102(7),471) OH-CG-CJ 70.0 107.5 copy of OH-CG-CK OH-CG-CK 70.0 107.5 Copy of OH-CG-CG HP-CG-HP 40.0 109.5 Copy of HC-CG-HC HP-CG-CP 45.0 112.6 Copy of CG-CG-HC HP-CG-CG 45.0 112.6 Copy of CG-CG-HC CG-N3-CG 54.0 111.1 N3-CG-CP 67.0 111.6 Copy of NT-CG-CG N3-CG-CG 67.0 111.6 Copy of NT-CG-CG H -NT-H 35.0 109.5 Copy of H-N3-H (Parm94) H -NT-CG 49.0 109.2 K calculated from methyl amine (eqm value from crystal average) NT-CG-H1 64.0 109.6 K calculated from methyl amine (eqm value from crystal average) NT-CG-CG 67.0 111.6 K calculated from ethyl amine (eqm value from crystal average) CG-NT-CG 54.0 108.1 K calculated from dimethyl amine (eqm value from crystal average) H1-CP-H1 45.00 109.50 Copy of H1-CG-H1 CP-CG-H1 45.00 111.00 Copy of CG-CG-H1 CG-CP-H1 45.00 111.00 Copy of CG-CG-H1 CG-CP-CG 45.00 113.50 Copy of CG-CG-CG CP-CG-CG 45.00 113.50 Copy of CG-CG-CG OS-CP-CG 70.00 108.50 Copy of OS-CG-CG OS-CG-CP 70.00 108.50 Copy of OS-CG-CG H2-CP-OS 60.00 110.00 Copy of H1-CG-OS H1-CP-OS 60.00 110.00 Copy of H1-CG-OS OS-P -OS 45.0 102.6 Parm94 P -OS-CP 50.0 121.0 K calculated from dimethyl phosphate (eqm value from crystal average) O2-P -OS 100.0 108.2 Parm94 O2-P -O2 140.0 119.9 Parm94 O2-S -O2 123.0 113.91 K calculated from methyl sulphate (eqm value from THEOCHEM 395/396 (1997) 107-122) S -OS-CG 50.0 118.88 K calculated from methyl sulphate (eqm value from THEOCHEM 395/396 (1997) 107-122) O2-S -OS 104.0 106.87 K calculated from methyl sulphate (eqm value from THEOCHEM 395/396 (1997) 107-122) OH-CG-C 63.00 112.36 Glycam_93 (taken from OS-CG-C) - for N-glycolyl CG-OS-C 60.0 117.00 K calculated from methyl acetate (eqm value from crystal average) OS-C -O 80.0 125.00 Parm99 OS-C -CG 95.0 110.80 K calculated from methyl acetate (eqm value from crystal average) HW-OW-HW 100. 104.52 TIP3P water HW-HW-OW 0. 127.74 (found in crystallographic water with 3 bonds) HC-CG-HC 40.00 109.50 Methane, Ethane H1-CG-H1 45.00 109.50 Methanol, Propanol H2-CG-H2 45.00 109.50 Methanol, Propanol CG-CG-HC 45.00 112.60 Ethane CG-CG-H1 45.00 111.00 Propanol CG-CP-H2 45.00 111.00 Propanol CG-CG-H2 45.00 111.00 Propanol CG-CG-CG 45.00 113.50 Propane OH-CG-CG 70.00 107.50 Ethanol H1-CG-OH 60.00 110.00 Methanol (best fit for trans and gauche hyrdogens) H2-CG-OH 60.00 110.00 Methanol (best fit for trans and gauche hyrdogens) CG-OH-HO 55.00 109.50 Methanol CY-OH-HO 55.00 109.50 - Sialic Acid Only CP-OS-CG 50.00 111.60 Copy of CG-OS-CG CG-OS-CG 50.00 111.60 Methoxymethane (Dimethyl ether) CT-OS-CG 50.00 111.60 Methoxymethane (Dimethylether) for OLS, OLT OS-CG-CG 70.00 108.50 Methoxyethane (Ethylmethyl ether) OY-CG-CG 70.00 108.50 Methoxyethane (Ethylmethyl ether) - for sialic acid only H1-CG-OS 60.00 110.00 Methoxymethane (Dimethyl ether) - best fit for trans and gauche hyrdogens H1-CG-OY 60.00 110.00 Methoxymethane - for sialic acid only! H2-CG-OS 60.00 110.00 Methoxymethane - best fit for trans and gauche hyrdogens H1-C -O 60.00 110.00 Methoxymethane - best fit for trans and gauche hyrdogens H1-C -N 55.00 112.40 AVG K C-C=O, H-C-N FOR N-FORMYL - Approximate OS-CP-OS 100.00 112.00 Copy of OS-CG-OS OS-CG-OS 100.00 112.00 Dimethoxymethane, 1,1 Dimethoxyethane OH-CG-OS 100.00 112.00 Copy of OS-CG-OS (not derived) O2-C -O2 80.00 126.00 Parm94 O2-C -CG 70.00 115.00 Aprroximate based from 2-Dimethylpropanoate and OH-CG-CG CG-C -N 70.00 115.60 Force constant taken from Parm94, Angle set to HF/6-31G(d) value N-Methylethanamide CG-C -O 80.00 121.70 Force constant taken from Parm94, Angle set to HF/6-31G(d) value N-Methylethanamide N -C -O 80.00 122.90 Parm94 N -CG-HC 50.00 110.10 Force constant taken from HC-CG-C Parm94, Angle set to average HF/6-31G(d) value N-Methylethanamide OS-CG-N 106.90 107.90 AVE X'TAL ASN-GLCNAC, K FROM FAMM (GLYCAM_93) CP-CG-N 80.00 109.70 Copy of CG-CG-N CG-CG-N 80.00 109.70 Parm91 H1-CG-N 50.00 109.50 Parm94 H-CG-N H2-CG-N 50.00 109.50 Parm94 H-CG-N C -CG-CG 63.00 111.10 Parm94 C -CG-HC 50.00 109.50 Parm94 C -CG-H1 50.00 109.50 Parm94 C -CG-H2 50.00 109.50 Parm94 C -N -CG 50.00 120.00 Force constant taken from Parm94 - modified the angle by 2.9 degrees CG-N -CG 50.00 118.00 Parm94 H -N -CG 30.00 118.00 N-Methylethanamide C -N -H 30.00 122.00 Parm94 H -N -H 35.00 120.00 Parm94 H2-C -N 55.00 112.40 AVG K C-C=O, H-C-N FOR N-FORMYL H2-C -O 55.00 122.20 AVG K C-C=O, H-C-N FOR FORMYL OS-CG-C 63.00 112.36 Glycam_93 O2-C -OH 80.0 126.00 Parm96 OS-CY-CG 70.00 108.50 Methoxyethane (Ethylmethyl ether) - for sialic acid only! OH-CY-CG 70.00 108.50 - for sialic acid only! OY-CY-CG 70.00 108.50 Methoxyethane - for sialic acid only! OH-CY-C 63.00 112.36 - for sialic acid only! OS-CY-C 63.00 112.36 Glycam_93 - for sialic acid only! OY-CY-C 63.00 112.36 Glycam_93 - for sialic acid only! OY-CY-OH 100.00 112.00 - for sialic acid only! OY-CY-OS 100.00 112.00 Dimethoxymethane, 1,1 Dimethoxyethane - for sialic acid only! CG-CY-C 63.00 111.10 Parm94 - for sialic acid only! CG-OS-CY 50.00 111.60 Methoxymethane - for sialic acid only! CG-OY-CY 50.00 111.60 Methoxymethane - for sialic acid only! O2-C -CY 70.00 115.00 Aprroximate based from 2,2-Dimethylpropanoate and OH-CG-CG - for sialic acid only! HC-CG-CY 45.00 112.60 Ethane - for sialic acid only! CG-CG-CY 45.00 113.50 Propane - for sialic acid only! O2-S -N -H 1 -0.10 0.0 6. ***G06 - MT O2-S -N -CG 1 0.11 0.0 -3. ***G06 - MT 1 0.00 0.0 -2. 1 0.00 0.0 1. S -N -CG-H1 1 0.02 0.0 3. ***G06 - MT S -N -CG-CG 1 0.00 0.0 -3. ***G06 - MT 1 -1.25 0.0 -2. 1 -4.00 0.0 1. CG-SM-CG-H1 1 0.33 0.0 3. ****Sameer CG-CG-SM-CG 1 0.32 0.0 -3. ***G06 Ethyl(methyl)sulfane 1 0.35 0.0 -2. 1 0.35 0.0 1. SM-CG-CG-HC 1 0.08 0.0 3. ***G06 Ethyl(methyl)sulfane SM-CG-CG-H1 1 0.15 0.0 -3. ***G06 2-Methoxyethyl(methyl)sulfane 1 -0.05 0.0 -2 1 0.04 0.0 1 SM-CG-CG-OH 1 0.02 0.0 -3. ****Sameer 1 0.20 0.0 1. CG-CG-CG-SM 1 0.01 0.0 -3. ***G06 Propyl(methyl)sulfane 1 0.20 0.0 -2. 1 0.51 0.0 1. N -CG-CG-SM 1 0.45 0.0 -3. ****Sameer 1 0.25 0.0 2. H -N3-CG-HP 1 0.13 0.0 3 Methanaminium H -N3-CG-CG 1 0.13 0.0 3 Ethanaminium CK-CG-CG-N 1 0.18 0.0 -3 Lipids, from N-but-3-en-1-ylacetamide 1 0.03 0.0 -2 1 -0.22 0.0 1 CJ-CG-CG-N 1 0.18 0.0 -3 Lipids, copy of CK-CG-CG-N 1 0.03 0.0 -2 1 -0.22 0.0 1 C -CG-CG-CJ 1 -0.42 0.0 -3 Lipids, from 3-buten-1-ol acetate 1 0.33 0.0 -2 1 0.40 0.0 1 C -CG-CG-CK 1 -0.42 0.0 -3 Lipids, from 3-buten-1-ol acetate 1 0.33 0.0 -2 1 0.40 0.0 1 H1-CG-CG-CK 1 0.10 0.0 3 Lipids, copy of HC-CG-CG-CK H1-CG-CG-CJ 1 0.10 0.0 3 Lipids, copy of HC-CG-CG-CJ OH-CG-CG-CK 1 -0.11 0.0 -3 Lipids, from 3-butenol 1 -0.16 0.0 -2 1 -1.06 0.0 1 OH-CG-CG-CJ 1 -0.11 0.0 -3 Lipids, from 3-butenol 1 -0.16 0.0 -2 1 -1.06 0.0 1 OS-CJ-CJ-CG 1 -13.00 0.0 2 copy of OS-CK-CK-CG OS-CK-CK-CG 1 -13.00 0.0 2 Lipids, from 1-propenylmethylether CK-CJ-CJ-HA 1 -15.00 0.0 2 copy of CJ-CK-CK-HA CJ-CK-CK-HA 1 -15.00 0.0 2 CG-OS-CJ-HA 1 0.08 0.0 -3 copy of CG-OS-CK-HA, coupled to CG-OS-CJ-CJ 1 0.22 0.0 -2 1 0.40 0.0 1 CG-OS-CK-HA 1 0.08 0.0 -3 Lipids, from methoxyethene, coupled to CG-OS-CK-CK 1 0.22 0.0 -2 1 0.40 0.0 1 OS-CJ-CJ-HA 1 -20.00 0.0 2 copy of OS-CK-CK-HA OS-CK-CK-HA 1 -20.00 0.0 2 Lipids, from methoxyethene H1-CG-OS-CJ 1 0.10 0.0 3 copy of H1-CG-OS-CK H1-CG-OS-CK 1 0.10 0.0 3 Lipids, from methoxyethene CG-CG-OS-CJ 1 -0.01 0.0 -3 copy of CG-CG-OS-CK 1 -0.42 0.0 -2 1 0.22 0.0 1 CG-CG-OS-CK 1 -0.01 0.0 -3 Lipids, from ethoxyethene 1 -0.42 0.0 -2 1 0.22 0.0 1 CG-OS-CJ-CJ 1 -0.87 0.0 -3 copy of CG-OS-CK-CK 1 -3.99 0.0 -2 1 -0.25 0.0 1 CG-OS-CK-CK 1 -0.87 0.0 -3 1 -3.99 0.0 -2 1 -0.25 0.0 1 CJ-CK-CK-CJ 1 -2.00 0.0 2 CK-CJ-CJ-CK 1 -2.00 0.0 2 CK-CG-CK-CK 1 -0.04 0.0 -3 Lipids, from 1,4-Pentadiene 1 -0.68 0.0 -2 1 -0.21 0.0 1 CJ-CG-CK-CK 1 -0.04 0.0 -3 Copy of CK-CG-CK-CK 1 -0.68 0.0 -2 1 -0.21 0.0 1 CK-CG-CJ-CJ 1 -0.04 0.0 -3 Copy of CK-CG-CK-CK 1 -0.68 0.0 -2 1 -0.21 0.0 1 CJ-CG-CJ-CJ 1 -0.04 0.0 -3 Copy of CK-CG-CK-CK 1 -0.68 0.0 -2 1 -0.21 0.0 1 CK-CG-CK-HA 1 0.31 0.0 -3 Lipids, from 1,4-Pentadiene, coupled to CK-CG-CK-CK 1 0.03 0.0 -2 1 0.05 0.0 1 CJ-CG-CK-HA 1 0.31 0.0 -3 Copy of CK-CG-CK-HA, coupled to CJ-CG-CK-CK 1 0.03 0.0 -2 1 0.05 0.0 1 CK-CG-CJ-HA 1 0.31 0.0 -3 Copy of CK-CG-CK-HA, coupled to CK-CG-CJ-CJ 1 0.03 0.0 -2 1 0.05 0.0 1 CJ-CG-CJ-HA 1 0.31 0.0 -3 Copy of CK-CG-CK-HA, coupled to CJ-CG-CJ-CJ 1 0.03 0.0 -2 1 0.05 0.0 1 CJ-CK-CK-CG 1 -3.50 0.0 2 copy of CK-CJ-CJ-CG CK-CJ-CJ-CG 1 -3.50 0.0 2 Lipids, from CG-CG-CJ-CG 1 -0.01 0.0 -3 copy of CG-CG-CK-CG 1 -0.34 0.0 -2 1 0.29 0.0 1 CG-CG-CK-CG 1 -0.01 0.0 -3 Lipids 1 -0.34 0.0 -2 1 0.29 0.0 1 HC-CG-CJ-CG 1 0.0 0.0 1 copy of HC-CG-CK-CG,no term necessary HC-CG-CK-CG 1 0.0 0.0 1 Lipids, no term necessary HA-CK-CJ-HA 1 0.69 0.0 -3 Lipids - 1,3-butadiene 1 -1.75 0.0 -2 1 0.92 0.0 1 HA-CJ-CK-CK 1 0.17 0.0 -3 copy of HA-CK-CJ-CJ 1 0.40 0.0 -2 1 0.69 0.0 1 HA-CK-CJ-CJ 1 0.17 0.0 -3 Lipids - 1,3-butadiene 1 0.40 0.0 -2 1 0.69 0.0 1 CJ-CJ-CK-CK 1 0.69 0.0 -3 Lipids - adjacent double-bonded carbons 1 -1.75 0.0 -2 1 0.92 0.0 1 OH-CG-CJ-CJ 1 -0.50 0.0 -3 copy of OH-CG-CK-CK 1 -1.00 0.0 -2 1 -0.50 0.0 1 OH-CG-CK-CK 1 -0.50 0.0 -3 Lipids 1 -1.00 0.0 -2 1 -0.50 0.0 1 OH-CG-CJ-HA 1 0.0 0.0 1 Coupled to OH-CG-CK-CK, copy of OH-CG-CK-HA OH-CG-CK-HA 1 0.0 0.0 1 Coupled to OH-CG-CK-CK HO-OH-CG-CJ 1 0.20 0.0 -3 copy of HO-OH-CG-CK 1 0.58 0.0 -2 1 0.38 0.0 1 HO-OH-CG-CK 1 0.20 0.0 -3 Lipids 1 0.58 0.0 -2 1 0.38 0.0 1 CG-CG-CG-CJ 1 0.0 0.0 3 copy of CG-CG-CG-CJ CG-CG-CG-CK 1 0.0 0.0 3 Lipids CG-CG-CJ-CJ 1 -0.5 0.0 -3 copy of CG-CG-CK-CK 1 -0.4 0.0 2 CG-CG-CK-CK 1 -0.5 0.0 -3 Lipids 1 -0.4 0.0 2 CG-CG-CJ-HA 1 0.0 0.0 1 Lipids coupled to CG-CG-CK-CK, copy of CG-CG-CK-HA CG-CG-CK-HA 1 0.0 0.0 1 Lipids coupled to CG-CG-CK-CK CG-CJ-CJ-CG 1 -15.0 0.0 -2 copy of CG-CK-CK-CG 1 0.5 0.0 1 CG-CK-CK-CG 1 -15.0 0.0 -2 Lipids 1 0.5 0.0 1 HC-CG-CG-CJ 1 0.1 0.0 3 copy of HC-CG-CG-CK HC-CG-CG-CK 1 0.1 0.0 3 Lipids H1-CG-CJ-CJ 1 -0.33 0.0 3 Copy of HC-CG-CK-CK H1-CG-CK-CK 1 -0.33 0.0 3 Copy of HC-CG-CK-CK HC-CG-CJ-CJ 1 -0.34 0.0 -3 Copy of HC-CG-CK-CK 1 -0.1 0.0 -2 1 0.1 0.0 1 HC-CG-CK-CK 1 -0.34 0.0 -3 Lipids 1 -0.1 0.0 -2 1 0.1 0.0 1 HC-CG-CJ-HA 1 0.0 0.0 3 Lipids coupled to HC-CG-CJ-CJ HC-CG-CK-HA 1 0.0 0.0 3 Lipids coupled to HC-CG-CK-CK H1-CG-CJ-HA 1 0.0 0.0 3 Copy of HC-CG-CK-HA H1-CG-CK-HA 1 0.0 0.0 3 Copy of HC-CG-CK-HA HA-CJ-CJ-CG 1 -21.0 0.0 2 copy of HA-CK-CK-CG HA-CK-CK-CG 1 -21.0 0.0 2 Lipids HA-CJ-CJ-HA 1 -8.5 0.0 2 copy of HA-CK-CK-HA HA-CK-CK-HA 1 -8.5 0.0 2 Lipids HP-CG-CP-OS 1 0.05 0.0 3. Copy of HC-CG-CG-OS HP-CG-CG-OS 1 0.05 0.0 3. Copy of HC-CG-CG-OS HP-CG-CP-H1 1 0.13 0.0 3. Copy of HC-CG-CG-HC HP-CG-CG-H1 1 0.13 0.0 3. Copy of HC-CG-CG-HC HP-CG-CG-HC 1 0.13 0.0 3. Copy of HC-CG-CG-HC HP-CG-CG-CG 1 0.10 0.0 3. Copy of HC-CG-CG-CG CG-N3-CG-CP 1 0.1 0.0 -3 Copy of CG-N3-CG-CG 1 -0.2 0.0 -2 1 0.1 0.0 1 CG-N3-CG-CG 1 0.1 0.0 -3 N-methylethanaminium 1 -0.2 0.0 -2 1 0.1 0.0 1 CG-NT-CG-CG 1 0.1 0.0 -3 N-Ethyl N-Methyl amine 1 -0.2 0.0 -2 1 0.1 0.0 1 N3-CG-CG-CG 1 0.3 0.0 -3 Propanaminium 1 -0.1 0.0 -2 1 0.1 0.0 1 NT-CG-CG-CG 1 0.3 0.0 -3 N-Propyl amine 1 -0.1 0.0 -2 1 0.1 0.0 1 NT-CG-CG-HC 1 0.1 0.0 3 N-ethyl amine N3-CG-CG-HC 1 0.1 0.0 3 Ethanaminium NT-CG-CG-H1 1 0.1 0.0 3 N-ethyl amine N3-CG-CP-H1 1 0.1 0.0 3 Copy of NT-CG-CG-H1 N3-CG-CG-H1 1 0.1 0.0 3 Copy of NT-CG-CG-H1 NT-CG-CG-OS 1 1.5 0.0 -3 2-Methoxy ethyl amine 1 0.5 0.0 -2 1 -0.5 0.0 1 N3-CG-CP-OS 1 1.5 0.0 -3 2-Methoxyethanaminium 1 0.5 0.0 -2 1 -0.5 0.0 1 N3-CG-CG-OS 1 1.5 0.0 -3 2-Methoxyethanaminium 1 0.5 0.0 -2 1 -0.5 0.0 1 NT-CG-CG-OH 1 0.6 0.0 -3 2-Hydroxy ethyl amine 1 0.5 0.0 -2 1 -1.0 0.0 1 N3-CG-CG-OH 1 0.6 0.0 -3 2-Hydroxyethanaminium 1 0.5 0.0 -2 1 -1.0 0.0 1 HP-CG-N3-CG 1 0.25 0.0 3 Dimethylammonium H1-CG-NT-CG 1 0.25 0.0 3 N,N-Dimethyl amine HC-CG-NT-CG 1 0.25 0.0 3 N,N-Dimethyl amine OS-C -CG-CG 1 0.20 0.0 3 Methyl propanoate CG-CG-NT-H 1 0.2 0.0 3 N-Ethyl amine H1-CG-NT-H 1 0.17 0.0 3 N-Methyl amine CP-CG-OS-C 1 -0.04 0.0 -3 Copy of CG-CG-OS-C 1 0.47 0.0 1 H1-CG-CP-H1 1 0.17 0.0 3. Copy of H1-CG-CG-H1 H1-CG-CP-CG 1 0.15 0.0 3. Copy of H1-CG-CG-CG H1-CG-CG-CP 1 0.15 0.0 3. Copy of H1-CG-CG-CG H1-CP-CG-CG 1 0.15 0.0 3. Copy of H1-CG-CG-CG OS-CG-CP-CG 1 -0.27 0.0 1. Copy of OS-CG-CG-CG OS-CP-CG-CG 1 -0.27 0.0 1. Copy of OS-CG-CG-CG OS-CG-CG-CP 1 -0.27 0.0 1. Copy of OS-CG-CG-CG CG-OS-CP-CG 1 0.16 0.0 3. Copy of CG-OS-CG-CG CG-OS-CG-CP 1 0.16 0.0 3. Copy of CG-OS-CG-CG CP-OS-CG-CG 1 0.16 0.0 3. Copy of CG-OS-CG-CG OH-CG-CG-HP 1 0.05 0.0 3. Tertbutanol OS-CG-CP-OS 1 0.82 0.0 2. Copy of OS-CG-CG-OS H1-CP-CG-OS 1 0.05 0.0 3. Copy of H1-CG-CG-OS H1-CG-CP-OS 1 0.05 0.0 3. Copy of H1-CG-CG-OS N -C -CG-CG 1 0.20 0.0 -3 Propanamide 1 -0.70 0.0 -2 1 0.05 0.0 1 O -C -CG-CG 1 0.50 0.0 -3 Propanamide (coupled to N -C -CG-CG) 1 -0.10 0.0 -2 1 -0.05 0.0 1 CT-OS-CG-CG 1 0.16 0.0 3. Ethyl methyl ether, Isopropyl methyl ether for OLS,OLT C -CG-OH-HO 1 0.9 0.0 2 2-Hydroxy ethanamide O -C -CG-H1 1 0.0 0.0 3 2-Hydroxy ethanamide N -C -CG-H1 1 0.0 0.0 3 2-Hydroxy ethanamide (coupled to O -C -CG-H1) N -C -CG-OH 1 0.20 0.0 -3 2-Hydroxy ethanamide 1 -2.21 0.0 -2 1 2.24 0.0 1 O -C -CG-OH 1 0.0 0.0 3 2-Hydroxy ethanamide (coupled to N -C -CG-OH) H1-CP-OS-P 1 0.07 0.0 3. Dimethyl phosphate OS-P -OS-CP 1 0.50 0.0 -3. Dimethyl phosphate 1 0.70 0.0 2. O2-P -OS-CP 1 0.10 0.0 -3. Dimethyl phosphate 1 -0.50 0.0 -2. 1 0.10 0.0 1 P -OS-CP-CG 1 0.10 0.0 -3 Methyl ethyl phosphate 1 0.05 0.0 -2 1 -1.20 0.0 1 H2-CP-OS-P 1 0.07 0.0 3. Dimethyl phosphate OS-CP-OS-P 1 0.40 0.0 -3 Methoxy methyl methyl phosphate 1 0.40 0.0 -2 1 -0.50 0.0 1 CG-OS-S -O2 1 0.18 0.0 3. Methyl sulphate - CH3OSO3 H1-CG-OS-S 1 0.17 0.0 3. Methyl sulphate -CH3CH2OSO3 CG-CG-OS-S 1 -1.20 0.0 1. Ethyl sulphate - CH3OSO3 OS-CG-CG-C 1 -0.1 0.0 -3 3-Methoxy propanoate 1 0.1 0.0 -2 1 -1.0 0.0 1 OH-CG-CG-C 1 0.1 0.0 -3 3-Hydroxy propanoate 1 0.2 0.0 -2 1 -2.5 0.0 1 CG-CG-OS-C 1 -0.04 0.0 -3 Ethyl acetate, 2-Methoxy 3-O-Acetyl THP 1 0.47 0.0 1 CG-OS-C -O 1 -3.20 0.0 2 Methyl acetate CG-C -OS-CG 1 3.0 0.0 2 Methyl acetate H1-CG-OS-C 1 0.0 0.0 3 Methyl acetate OS-C -CG-HC 1 0.0 0.0 3 Methyl acetate HC-CG-CG-HC 1 0.13 0.0 3. Ethane H1-CG-CG-HC 1 0.17 0.0 3. Ethanol, after H1-CG-CG-CG H2-CG-CG-HC 1 0.17 0.0 3. Ethanol, after H1-CG-CG-CG H1-CG-CG-H1 1 0.17 0.0 3. Ethanol H1-CG-CP-H2 1 0.17 0.0 3. Copy of H1-CG-CG-H2 H1-CG-CG-H2 1 0.17 0.0 3. Ethanol HC-CG-CG-CG 1 0.10 0.0 3. Propane H1-CG-CG-CG 1 0.15 0.0 3. 2,2-Dimethylbutanol H2-CP-CG-CG 1 0.15 0.0 3. Copy of H2-CG-CG-CG H2-CG-CG-CG 1 0.15 0.0 3. 2,2-Dimethylbutanol HO-OH-CG-H1 1 0.18 0.0 3. Methanol HO-OH-CG-H2 1 0.18 0.0 3. Copy of HO-OH-CG-H1 (not derived) HO-OH-CY-OY 1 0.18 0.0 3. - sialic acid only HO-OH-CY-C 1 0.18 0.0 3. - sialic acid only HO-OH-CY-CG 1 0.18 0.0 3. - sialic acid only HO-OH-CG-CG 1 0.18 0.0 3. Ethanol, propan-2-ol (Isopropanol) CG-CG-CP-CG 1 0.45 0.0 1. Copy of CG-CG-CG-CG CG-CG-CG-CP 1 0.45 0.0 1. Copy of CG-CG-CG-CG CG-CG-CG-CG 1 0.45 0.0 1. Butane OH-CG-CG-HC 1 0.05 0.0 3. tert-butanol OH-CG-CG-H1 1 0.05 0.0 3. tert-butanol OH-CG-CG-H2 1 0.05 0.0 3. tert-butanol OH-CG-CG-CP 1 0.10 0.0 3. 2,3-Dimethylbutanol OH-CG-CG-CG 1 0.10 0.0 3. 2,3-Dimethylbutanol OS-CG-CG-CG 1 -0.27 0.0 1. 1-methoxypropane (Methylpropyl ether), 1-methoxy-2-methylpropane (Methyl 2-methylpropyl ether) OS-CG-CG-CY 1 -0.27 0.0 1. 1-methoxypropane - sialic acid only 4-O link ABY 05/29/05 OY-CG-CG-CG 1 -0.27 0.0 1. 1-methoxypropane - sialic acid only H1-CG-OS-CP 1 0.27 0.0 3. Copy of H1-CG-OS-CG H1-CG-OS-CG 1 0.27 0.0 3. Methoxymethane, 2-methoxy-2-methylpropane (Isobutyl methyl ether), etc CG-OS-CG-CG 1 0.16 0.0 3. Methoxyethane, 2-methoxypropane (Isopropyl methyl ether) OH-CG-CG-OH 1 -0.10 0.0 -1. 2,3-propanediol, 2-methyl-2,3-butanediol, etc 1 0.95 0.0 -2. 1 0.55 0.0 3. OH-CG-CG-OS 1 -1.10 0.0 -1. Ether-Alcohols 1 0.25 0.0 2. OH-CG-CG-OY 1 -1.10 0.0 -1. Ether-Alcohols - sialic acid only 1 0.25 0.0 2. H1-CG-CG-OY 1 0.05 0.0 3. COPY OF H1-CG-CG-OS NOT DERIVED OS-CG-CG-OS 1 0.82 0.0 2. DiEthers OS-CG-CG-OY 1 0.82 0.0 2. DiEthers - sialic acid only OS-CG-OH-HO 1 0.18 0.0 3. Copy of HO-OH-CG-CG (not derived) OS-CP-OS-CG 1 0.96 0.0 -3. Copy of OS-CG-OS-CG (not derived) 1 1.38 0.0 -2. 1 1.08 0.0 1. OS-CG-OS-CG 1 0.96 0.0 -3. 2,2-Dimethoxypropane 1 1.38 0.0 -2. 1 1.08 0.0 1. OH-CG-OS-CG 1 0.96 0.0 -3. Copy of OS-CG-OS-CG (not derived) 1 1.38 0.0 -2. 1 1.08 0.0 1. H2-CP-OS-CG 1 0.60 0.0 -2. Copy of H2-CG-OS-CG 1 0.10 0.0 3. H2-CG-OS-CG 1 0.60 0.0 -2. Dimethoxymethane, after OS-CG-OS-CG 1 0.10 0.0 3. H2-CG-OS-CT 1 0.60 0.0 -2. Dimethoxymethane, after OS-CG-OS-CG for OLS, OLT 1 0.10 0.0 3. HC-CG-CG-OS 1 0.05 0.0 3. Methoxyethane H1-CG-CG-OS 1 0.05 0.0 3. Methoxyethane H2-CG-CG-OS 1 0.05 0.0 3. Methoxyethane H -N -C -H1 1 -2.50 0.0 2. Parm94 - Corrected to remove phase shift H -N -C -CG 1 0.00 0.0 1. Ethanamide and N-Methylethanamide HC-CG-C -O 1 0.00 0.0 3. Ethanamide HC-CG-C -N 1 0.00 0.0 3. Ethanamide CG-OS-CG-N 1 -0.90 0.0 1. N-(2-Methoxyisopropyl)-ethanamide, N-(2-Methoxyethyl)-ethanamide OS-CP-CG-N 1 -1.30 0.0 1. N-(2-methoxyethyl)-ethanamide, N-(2-methyoxy-2-methyl-propyl)-ethanmide OS-CG-CG-N 1 -1.30 0.0 1. N-(2-methoxyethyl)-ethanamide, N-(2-methyoxy-2-methyl-propyl)-ethanmide OY-CG-CG-N 1 -1.30 0.0 1. N-(2-methoxyethyl)-ethanamide - sialic acid only OH-CG-CG-N 1 -1.50 0.0 1. N-(2-hydroxyethyl)-ethanamide, N-(2-Hydroxy-2-methyl-propyl)-ethanmide CP-CG-CG-N 1 0.40 0.0 1. Copy of CG-CG-CG-N CG-CG-CG-N 1 0.40 0.0 1. N-(1,1,2,2-tetramethyl-propyl)-ethanamide, N-propyl-ethanamide HC-CG-CG-N 1 0.10 0.0 3. N-tert-butylethanamide (N-isobutylethanamide) H1-CG-CG-N 1 0.10 0.0 3. N-tert-butylethanamide H2-CP-CG-N 1 0.10 0.0 3. Copy of H2-CG-CG-N H2-CG-CG-N 1 0.10 0.0 3. N-tert-butylethanamide N -CG-CG-N 1 0.00 0.0 1. N-(N-ethylethanamide)-ethanamide HC-CG-CG-C 1 0.10 0.0 3. Propane H1-CG-CG-C 1 0.10 0.0 3. Propane CG-CG-CG-C 1 0.45 0.0 1. Butane CP-CG-N -C 1 0.00 0.0 3. Copy of CG-CG-N -C CG-CG-N -C 1 0.00 0.0 3. N-tert-butylethanamide, N-Isopropylethanamide OS-CG-N -C 1 2.03 0.0 -2. Coupled to OS-CG-N-H 1 1.00 0.0 1. OS-CG-N -H 1 -0.43 0.0 -2. Coupled to OS-CG-N-C 1 1.52 0.0 1. CP-CG-N -H 1 0.10 0.0 3. Copy of CG-CG-N -H CG-CG-N -H 1 0.10 0.0 3. N-tert-butylethanamide, N-Isopropylethanamide H1-CG-N -CG 1 0.00 0.0 3. N,N-Dimethylethanamide coupled to H1-CG-N-C H2-CG-N -CG 1 0.00 0.0 3. N,N-Dimethylethanamide coupled to H1-CG-N-C H1-CG-N -H 1 1.00 0.0 1. N-Isopropylethanamide Coupled to H1-CG-N-C H2-CG-N -H 1 1.00 0.0 1. N-Isopropylethanamide Coupled to H1-CG-N-C H1-CG-N -C 1 -1.00 0.0 1. N,N-Dimethylethanamide, N-Isopropylethanamide H2-CG-N -C 1 -1.00 0.0 1. N,N-Dimethylethanamide, N-Isopropylethanamide CG-N -C -O 1 -2.80 0.0 2. N-Methylethanamide, N-tert-butylethanamide CG-N -C -CG 1 -2.70 0.0 2. N-Methylethanamide, N-tertbutylethanamide HC-CG-C -O2 2 0.00 0.0 1. Acetate CG-CG-C -O2 2 0.02 0.0 -3. Propanoate, 2-Methylpropanoate, 2-Dimethylpropanoate 2 -0.82 0.0 -2. 2 0.01 0.0 1. H1-CG-C -O2 2 0.00 0.0 1. 2-Methylpropanoate H2-CG-C -O2 2 0.00 0.0 1. 1,1-Dimethoxyacetate OS-CG-C -O2 2 0.04 0.0 -3. 2-Methoxy-2-methylpropanoate 2 -1.45 0.0 -2. 2 0.04 0.0 1. CG-OS-CG-C 1 0.32 0.0 -3. 1-Methoxy-1-Acetate THP, 1-Methoxy-1-Acetate THP Neutralized w/ Hbond 1 0.45 0.0 -2. 1 -0.60 0.0 1. H1-CT-OS-CG 1 0.27 0.0 3. Protein Linkage: Methoxymethane, Isobutyl methyl ether (2-methoxy-2-methylpropane), etc CG-OS-CT-CT 1 0.16 0.0 3. Protein Linkage: Methoxyethane, 2-methoxypropane OS-CG-OS-CT 1 0.30 0.0 -1. Protein Linkage: 2,2-Dimethoxypropane 1 1.27 0.0 -2. 1 0.37 0.0 3. CG-N -C -CT 1 0.00 0.0 2. Protein Linkage: N-Methylethanamide, N-Isobutylethanamide OY-CY-OS-CG 1 0.30 0.0 -1. 1-Methoxy-1-Acetate THP - for sialic acid only! 1 1.27 0.0 -2. 1 0.37 0.0 3. OH-CY-OY-CG 1 0.30 0.0 -1. - for sialic acid only! 1 1.27 0.0 -2. 1 0.37 0.0 3. OS-CY-OY-CG 1 0.30 0.0 -1. 2,2-Dimethoxypropane - for sialic acid only! 1 1.27 0.0 -2. 1 0.37 0.0 3. OH-CY-CG-CG 1 -0.27 0.0 1. - for sialic acid only OS-CY-CG-CG 1 -0.27 0.0 1. 1-methoxypropane, Methyl 2-methylpropyl ether (1-methoxy-2-methylpropane) - for sialic acid only! OY-CY-CG-CG 1 -0.27 0.0 1. 1-methoxypropane, 1-methoxy-2-methylpropane - for sialic acid only! OH-CY-CG-HC 1 0.05 0.0 3. - for sialic acid only! OS-CY-CG-HC 1 0.05 0.0 3. Methoxyethane - for sialic acid only! OY-CY-CG-HC 1 0.05 0.0 3. Methoxyethane - for sialic acid only! CG-OS-CY-CG 1 0.16 0.0 3. Methoxyethane, 2-methoxypropane - for sialic acid only! CG-OY-CY-CG 1 0.16 0.0 3. Methoxyethane, 2-methoxypropane - for sialic acid only! OH-CY-C -O2 2 -2.25 0.0 2. - for sialic acid only! OS-CY-C -O2 2 -2.25 0.0 2. 2-Methoxy-2-methylpropanoate - for sialic acid only! OY-CY-C -O2 2 -2.25 0.0 2. 2-Methoxy-2-methylpropanoate - for sialic acid only! CG-CY-C -O2 2 -1.50 0.0 2. Propanoate, 2-Methylpropanoate, 2-Dimethylpropanoate - for sialic acid only! CG-OS-CY-C 1 3.50 0.0 1. 1-Methoxy-1-Acetate THP, 1-Methoxy-1-Acetate THP Acid w/ Hbond - for sialic acid only! CG-OY-CY-C 1 0.00 0.0 1. 1-Methoxy-1-Acetate THP, 1-Methoxy-1-Acetate THP Acid w/ Hbond - for sialic acid only! HC-CG-CY-C 1 0.10 0.0 3. Propane - for sialic acid only! CG-CG-CY-C 1 0.45 0.0 3. Butane - for sialic acid only! CY-OS-CG-CG 1 0.16 0.0 3. Methoxyethane, 2-methoxypropane - for sialic acid only! CY-OY-CG-CG 1 0.16 0.0 3. Methoxyethane, 2-methoxypropane - for sialic acid only! CY-OS-CG-H1 1 0.27 0.0 3. Methoxymethane, 2-methoxy-2-methylpropane, etc - for sialic acid only! CY-OY-CG-H1 1 0.27 0.0 3. Methoxymethane, 2-methoxy-2-methylpropane, etc - for sialic acid only! CY-CG-CG-CG 1 0.45 0.0 1. Butane - for sialic acid only! CY-CG-CG-HC 1 0.10 0.0 3. Propane - for sialic acid only! CY-CG-CG-H1 1 0.15 0.0 3. 2-Dimethylbutanol - for sialic acid only! CY-CG-CG-OH 1 0.10 0.0 3. 2,3-Dimethylbutanol - for sialic acid only! X -X -N -H 1.5 180. 2. Parm94 X -X -C -O 10.5 180. 2. Parm94 X -X -N -CG 1.5 180. 2. X -X -N -H X -O2-C -O2 10.5 180. 2. Parm94 X -O2-C -OH 10.5 180. 2. X -O2-C -O2 CG-S -N -H 5.5 180. 2. GLYCAM 06 Sulfamates HW OW 0000. 0000. 4. flag for fast water N NA N2 N* NC NB N3 NP NO C C* CA CB CC CN CM CK CQ CW CV CR CA CX CD MOD4 RE H 0.6000 0.0157 !Ferguson base pair geom. HO 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657 HC 1.4870 0.0157 OPLS H1 1.3870 0.0157 Veenstra et al JCC,8,(1992),963 H2 1.2870 0.0157 Veenstra et al JCC,8,(1992),963 HW 0.0000 0.0000 TIP3P water model HA 1.4590 0.0150 Spellmeyer HP 1.1000 0.0157 Veenstra et al JCC,8,(1992),963 O 1.6612 0.2100 OPLS O2 1.6612 0.2100 OPLS OW 1.7682 0.1521 TIP3P water model OH 1.7210 0.2104 OPLS OS 1.6837 0.1700 OPLS ether OY 1.6837 0.1700 OPLS ether - sialic acid only CG 1.9080 0.1094 Spellmeyer CY 1.9080 0.1094 Spellmeyer - sialic acid only C 1.9080 0.0860 OPLS CP 1.9080 0.1094 Spellmeyer CK 1.9080 0.0860 Spellmeyer CJ 1.9080 0.0860 Spellmeyer N 1.8240 0.1700 OPLS NT 1.8240 0.1700 OPLS N3 1.8240 0.1700 OPLS S 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's 03/16/05 from parm94.dat SM 1.7210 0.2104 OPLS P 2.1000 0.2000 JCC,7,(1986),230; 04/24/05 from parm94.dat END END Notes: This force field my be employed independently for simulating carbohydrtes or may be used in conjunction with Parm94 without introducing any conflict. Correct rotational behavior for O-C-C-O fragments requires SCEE=SCNB=1.0. This is in contrast to "standard" AMBER, in which it is normal to set SCEE=1.2 and SCNB=2.0. Unless you are attempting to generate rotamer populations, it is OK to use the "standard" values. Using non-standard values (SCEE=SCNB=1.0) may be unacceptable when a protein is also present. To obtain the current version of this force field and/or carbohydrate prep files go to the website http://www.legacy.glycam.org. GLYCAM contributors include: Karl N. Kirschner, Austin Yongye, Matthew Tessier, Sarah Tschampel, Sameer Kawatkar, Robert Woods