-
1
-
-
61549102795
-
What determines the structure and stability of kffe monomers, dimers and protofibrils
-
Bellesia G, Shea JE (2009) What determines the structure and stability of kffe monomers, dimers and protofibrils. Biophys J 96: 875-886.
-
(2009)
Biophys J
, vol.96
, pp. 875-886
-
-
Bellesia, G.1
Shea, J.E.2
-
2
-
-
80051745156
-
Probing the early events associated with liquid ammonia pretreatment of native crystalline cellulose
-
Bellesia G, Chundawat SPS, Langan P, Dale BE, Gnanakaran S (2011) Probing the early events associated with liquid ammonia pretreatment of native crystalline cellulose. Journal of Physical Chemistry B 115(32): 9782-9788.
-
(2011)
J Phys Chem B
, vol.115
, Issue.32
, pp. 9782-9788
-
-
Bellesia, G.1
Chundawat, S.P.S.2
Langan, P.3
Dale, B.E.4
Gnanakaran, S.5
-
3
-
-
35948987540
-
Parameters of monovalent ions in the amber99 forcefield: assessment of inaccuracies and proposed improvements
-
Chen AA, Pappu RV (2007) Parameters of monovalent ions in the amber99 forcefield: assessment of inaccuracies and proposed improvements. J Phys Chem B 111(41): 11884-11887.
-
(2007)
J Phys Chem B
, vol.111
, Issue.41
, pp. 11884-11887
-
-
Chen, A.A.1
Pappu, R.V.2
-
4
-
-
79960588659
-
Restructuring crystalline cellulose hydrogen bond network enhances its depolymerization rate
-
Chundawat SP, Bellesia G, Uppugundla N, da Costa Sousa L, Gao D, Cheh A, Agarwal UP, Bianchetti CM, Phillips GNJ, Langan P, Balan V, Gnanakaran S, Dale BE (2011) Restructuring crystalline cellulose hydrogen bond network enhances its depolymerization rate. J Am Chem Soc 133(29): 11163-11174.
-
(2011)
J Am Chem Soc
, vol.133
, Issue.29
, pp. 11163-11174
-
-
Chundawat, S.P.1
Bellesia, G.2
Uppugundla, N.3
da Costa Sousa, L.4
Gao, D.5
Cheh, A.6
Agarwal, U.P.7
Bianchetti, C.M.8
Phillips, G.N.J.9
Langan, P.10
Balan, V.11
Gnanakaran, S.12
Dale, B.E.13
-
5
-
-
33846823909
-
Particle mesh ewald: an nlog(n) method for ewald sums in large systems
-
Darden T, York D, Pedersen L (1993) Particle mesh ewald: an nlog(n) method for ewald sums in large systems. J Chem Phys 98(12): 10089.
-
(1993)
J Chem Phys
, vol.98
, Issue.12
, pp. 10089
-
-
Darden, T.1
York, D.2
Pedersen, L.3
-
6
-
-
0035497734
-
Catalysed and uncatalysed steam gasification of eucalyptus char: influence of variables and kinetic study
-
Encinar JM, González JF, Rodríguez JJ, Ramiro MJ (2001) Catalysed and uncatalysed steam gasification of eucalyptus char: influence of variables and kinetic study. Fuel 80: 2025-2036.
-
(2001)
Fuel
, vol.80
, pp. 2025-2036
-
-
Encinar, J.M.1
González, J.F.2
Rodríguez, J.J.3
Ramiro, M.J.4
-
7
-
-
36449007836
-
Constant pressure molecular dynamics simulation: the langevin piston method
-
Feller S, Zhang Y, Pastor R, Brooks B (1995) Constant pressure molecular dynamics simulation: the langevin piston method. J Chem Phys 103(11): 4613.
-
(1995)
J Chem Phys
, vol.103
, Issue.11
, pp. 4613
-
-
Feller, S.1
Zhang, Y.2
Pastor, R.3
Brooks, B.4
-
8
-
-
0004016501
-
Comparison of simple potential functions for simulating liquid water
-
D M.J., L K.M
-
Jorgensen WL, Chandrasekhar J, D MJ, Impey RW, L KM (1983) Comparison of simple potential functions for simulating liquid water. J Chem Phys 79: 926-935.
-
(1983)
J Chem Phys
, vol.79
, pp. 926-935
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Impey, R.W.3
-
9
-
-
84879292929
-
Structural characterization of a unique marine animal family 7 cellobiohydrolase suggests a mechanism of cellulase salt tolerance
-
J MMS
-
Kern M, McGeehan JE, Streeter SD, Martin RNA, Besser K, Elias L, Eborall W, Malyon GP, Payne CM, Himmel M, Schnorr K, Beckham G, Cragg SM, Bruce NC, J MMS (2013) Structural characterization of a unique marine animal family 7 cellobiohydrolase suggests a mechanism of cellulase salt tolerance. P Natl Acad Sci USA 110(25): 10189-10194.
-
(2013)
P Natl Acad Sci USA
, vol.110
, Issue.25
, pp. 10189-10194
-
-
Kern, M.1
McGeehan, J.E.2
Streeter, S.D.3
Martin, R.N.A.4
Besser, K.5
Elias, L.6
Eborall, W.7
Malyon, G.P.8
Payne, C.M.9
Himmel, M.10
Schnorr, K.11
Beckham, G.12
Cragg, S.M.13
Bruce, N.C.14
-
10
-
-
39049147617
-
Glycam06: a generalizable biomolecular force field. Carbohydrates
-
doi:10.1002/jcc.20820
-
Kirschner K, Yongye A, Tschampel S, González-Outeiriño J, Daniels C, Foley L, Woods R (2008) Glycam06: a generalizable biomolecular force field. Carbohydrates. J Comput Chem 29(4): 622-655. doi: 10. 1002/jcc. 20820.
-
(2008)
J Comput Chem
, vol.29
, Issue.4
, pp. 622-655
-
-
Kirschner, K.1
Yongye, A.2
Tschampel, S.3
González-Outeiriño, J.4
Daniels, C.5
Foley, L.6
Woods, R.7
-
11
-
-
36449003554
-
Constant pressure molecular dynamics algorithms
-
L K.M
-
Martyna GJ, Tobias DJ, L KM (1994) Constant pressure molecular dynamics algorithms. J Chem Phys 101(5): 4177.
-
(1994)
J Chem Phys
, vol.101
, Issue.5
, pp. 4177
-
-
Martyna, G.J.1
Tobias, D.J.2
-
12
-
-
84857069857
-
Comparison of cellulose iβ simulations with three carbohydrate force fields
-
Matthews J, Beckham G, Bergenstråhle-Wohlert M, Brady J, Himmel M, Crowley M (2012) Comparison of cellulose iβ simulations with three carbohydrate force fields. Journal of Chemical Theory and Computation 8(2): 735-748.
-
(2012)
J Chem Theory Comput
, vol.8
, Issue.2
, pp. 735-748
-
-
Matthews, J.1
Beckham, G.2
Bergenstråhle-Wohlert, M.3
Brady, J.4
Himmel, M.5
Crowley, M.6
-
13
-
-
79952599185
-
High-temperature behavior of cellulose I
-
doi: 10. 1021/jp1106839
-
Matthews JF, Bergenstråhle M, Beckham GT, Himmel ME, Nimlos MR, Brady JW, Crowley MF (2011) High-temperature behavior of cellulose I. J Phys Chem B 115(10): 2155-2166. doi: 10. 1021/jp1106839.
-
(2011)
J Phys Chem B
, vol.115
, Issue.10
, pp. 2155-2166
-
-
Matthews, J.F.1
Bergenstråhle, M.2
Beckham, G.T.3
Himmel, M.E.4
Nimlos, M.R.5
Brady, J.W.6
Crowley, M.F.7
-
14
-
-
33745684311
-
Pyrolysis of wood/biomass for bio-oil: a critical review
-
doi:10.1021/ef0502397
-
Mohan D, Pittman CU Jr, Steele PH (2006) Pyrolysis of wood/biomass for bio-oil: a critical review. Energy Fuels 20(3): 848-889. doi: 10. 1021/ef0502397.
-
(2006)
Energy Fuels
, vol.20
, Issue.3
, pp. 848-889
-
-
Mohan, D.1
Pittman Jr., C.U.2
Steele, P.H.3
-
15
-
-
0037036704
-
Crystal structure and hydrogen-bonding system in cellulose iβ from synchrotron X-ray and neutron fiber diffraction
-
Nishiyama Y, Langan P, Chanzy H (2002) Crystal structure and hydrogen-bonding system in cellulose iβ from synchrotron X-ray and neutron fiber diffraction. J Am Chem Soc 124(31): 9074-9082.
-
(2002)
J Am Chem Soc
, vol.124
, Issue.31
, pp. 9074-9082
-
-
Nishiyama, Y.1
Langan, P.2
Chanzy, H.3
-
16
-
-
84867026835
-
Structural evidence for inter-residue hydrogen bonding observed for cellobiose in aqueous solution
-
O'Dell WB, Baker DC, McLain SE (2012) Structural evidence for inter-residue hydrogen bonding observed for cellobiose in aqueous solution. PLoS ONE 7(10): e45311.
-
(2012)
PLoS ONE
, vol.7
, Issue.10
-
-
O'Dell, W.B.1
Baker, D.C.2
McLain, S.E.3
-
17
-
-
71749107072
-
Product distribution from fast pyrolysis of glucose-based carbohydrates
-
doi:10.1016/j.jaap.2009.08.007
-
Patwardhan PR, Satrio JA, Brown RC, Shanks BH (2009) Product distribution from fast pyrolysis of glucose-based carbohydrates. J Anal Appl Pyrolysis 86(2): 323-330. doi: 10. 1016/j. jaap. 2009. 08. 007.
-
(2009)
J Anal Appl Pyrolysis
, vol.86
, Issue.2
, pp. 323-330
-
-
Patwardhan, P.R.1
Satrio, J.A.2
Brown, R.C.3
Shanks, B.H.4
-
18
-
-
77649342687
-
Influence of inorganic salts on the primary pyrolysis products of cellulose
-
Patwardhan PR, Satrio JA, Brown RC, Shanks BH (2010) Influence of inorganic salts on the primary pyrolysis products of cellulose. Bioresour Technol 101: 4646-4655.
-
(2010)
Bioresour Technol
, vol.101
, pp. 4646-4655
-
-
Patwardhan, P.R.1
Satrio, J.A.2
Brown, R.C.3
Shanks, B.H.4
-
19
-
-
79956086913
-
Product distribution from the fast pyrolysis of hemicellulose
-
doi: 10. 1002/cssc. 201000425
-
Patwardhan PR, Brown RC, Shanks BH (2011) Product distribution from the fast pyrolysis of hemicellulose. ChemSusChem 4(5): 636-643. doi: 10. 1002/cssc. 201000425, http://www. ncbi. nlm. nih. gov/pubmed/21548106.
-
(2011)
ChemSusChem
, vol.4
, Issue.5
, pp. 636-643
-
-
Patwardhan, P.R.1
Brown, R.C.2
Shanks, B.H.3
-
20
-
-
27344436659
-
Scalable molecular dynamics with namd
-
doi:10.1002/jcc.20289
-
Phillips J, Braun R, Wang W, Gumbart J, Tajkhorshid E, Villa E, Chipot C, Skeel R, Kale L, Schulten K (2005) Scalable molecular dynamics with namd. J Comput Chem 26: 1781-1802. doi: 10. 1002/jcc. 20289.
-
(2005)
J Comput Chem
, vol.26
, pp. 1781-1802
-
-
Phillips, J.1
Braun, R.2
Wang, W.3
Gumbart, J.4
Tajkhorshid, E.5
Villa, E.6
Chipot, C.7
Skeel, R.8
Kale, L.9
Schulten, K.10
-
21
-
-
80055016082
-
Effect of NaCl on the conversion of cellulose to glucose and levulinic acid
-
Potvin J, Sorlien E, Hegner J, DeBoef B, Lucht BL (2011) Effect of NaCl on the conversion of cellulose to glucose and levulinic acid. Tetrahedron Lett 52:.
-
(2011)
Tetrahedron Lett
, vol.52
, pp. 5891-5893
-
-
Potvin, J.1
Sorlien, E.2
Hegner, J.3
DeBoef, B.4
Lucht, B.L.5
-
22
-
-
33646940952
-
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
-
Ryckaert J, Ciccotti G, Berendsen H (1977) Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes. J Comput Phys 23: 327-341.
-
(1977)
J Comput Phys
, vol.23
, pp. 327-341
-
-
Ryckaert, J.1
Ciccotti, G.2
Berendsen, H.3
-
23
-
-
0034831231
-
Pretreatment of poplar wood for fast pyrolysis: rate of cation removal
-
doi:10.1016/S0165-2370(00)00108-X
-
Scott DS, Paterson L, Piskorz J, Radlein D (2001) Pretreatment of poplar wood for fast pyrolysis: rate of cation removal. J Anal Appl Pyrolysis 57(2): 169-176. doi: 10. 1016/S0165-2370(00)00108-X.
-
(2001)
J Anal Appl Pyrolysis
, vol.57
, Issue.2
, pp. 169-176
-
-
Scott, D.S.1
Paterson, L.2
Piskorz, J.3
Radlein, D.4
-
24
-
-
70350044640
-
Conformational flexibility of soluble cellulose oligomers: chain length and temperature dependence
-
doi: 10. 1021/ja9034158
-
Shen T, Langan P, French AD, Johnson GP, Gnanakaran S (2009) Conformational flexibility of soluble cellulose oligomers: chain length and temperature dependence. J Am Chem Soc 131(41): 14786-14794. doi: 10. 1021/ja9034158.
-
(2009)
J Am Chem Soc
, vol.131
, Issue.41
, pp. 14786-14794
-
-
Shen, T.1
Langan, P.2
French, A.D.3
Johnson, G.P.4
Gnanakaran, S.5
-
25
-
-
0001616080
-
Replica exchange molecular dynamics method for protein folding
-
Sugita Y, Okamoto Y (1999) Replica exchange molecular dynamics method for protein folding. Chem Phys Lett 314: 141-151.
-
(1999)
Chem Phys Lett
, vol.314
, pp. 141-151
-
-
Sugita, Y.1
Okamoto, Y.2
-
26
-
-
35949020425
-
Replica monte carlo simulation of spin glasses
-
Swensen R, Wang J (1986) Replica monte carlo simulation of spin glasses. Phys Rev Lett 57: 2607-2609.
-
(1986)
Phys Rev Lett
, vol.57
, pp. 2607-2609
-
-
Swensen, R.1
Wang, J.2
-
27
-
-
78149447016
-
Salt-assisted organic-acid-catalyzed depolymerization of cellulose
-
vom Stein T, Grande P, Sibilla F, Commandeur U, Fischer R, Leitner W, Dominguez~de Maria P (2010) Salt-assisted organic-acid-catalyzed depolymerization of cellulose. Green Chem 12: 1844-1849.
-
(2010)
Green Chem
, vol.12
, pp. 1844-1849
-
-
vom Stein, T.1
Grande, P.2
Sibilla, F.3
Commandeur, U.4
Fischer, R.5
Leitner, W.6
Dominguezde Maria, P.7
-
28
-
-
9744233080
-
Cellulose III(I) crystal structure and hydrogen bonding by synchrotron X-ray and neutron fiber diffracion
-
Wada M, Chanzy H, Nishiyama Y, Langan P (2004) Cellulose III(I) crystal structure and hydrogen bonding by synchrotron X-ray and neutron fiber diffracion. Macromolecules 37: 8548-8555.
-
(2004)
Macromolecules
, vol.37
, pp. 8548-8555
-
-
Wada, M.1
Chanzy, H.2
Nishiyama, Y.3
Langan, P.4
-
29
-
-
0001398008
-
How well does a restrained electrostatic potential (RESP) model perform in calculating energies of organic and biological molecules
-
Wang J, Cieplak P, Kollman P (2000) How well does a restrained electrostatic potential (RESP) model perform in calculating energies of organic and biological molecules. J Comput Chem 21(12): 1049-1074.
-
(2000)
J Comput Chem
, vol.21
, Issue.12
, pp. 1049-1074
-
-
Wang, J.1
Cieplak, P.2
Kollman, P.3
|