메뉴 건너뛰기




Volumn 121, Issue 10, 2017, Pages 2244-2251

Translational Entropy and Dispersion Energy Jointly Drive the Adsorption of Urea to Cellulose

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; BRUSHES; CELLULOSE; DISPERSIONS; ENTROPY; HYDROPHOBICITY; MOLECULAR DYNAMICS; MOLECULES; SURFACE WATERS; UREA;

EID: 85015375788     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/acs.jpcb.6b11914     Document Type: Article
Times cited : (32)

References (59)
  • 1
    • 0043245154 scopus 로고
    • Urea in the history of organic chemistry: Isolation from natural sources
    • Kurzer, F.; Sanderson, P. M. Urea in the history of organic chemistry: Isolation from natural sources J. Chem. Educ. 1956, 33, 452 10.1021/ed033p452
    • (1956) J. Chem. Educ. , vol.33 , pp. 452
    • Kurzer, F.1    Sanderson, P.M.2
  • 2
    • 21644488780 scopus 로고    scopus 로고
    • Rapid dissolution of cellulose in LiOH/urea and NaOH/urea aqueous solutions
    • Cai, J.; Zhang, L. Rapid dissolution of cellulose in LiOH/urea and NaOH/urea aqueous solutions Macromol. Biosci. 2005, 5, 539-548 10.1002/mabi.200400222
    • (2005) Macromol. Biosci. , vol.5 , pp. 539-548
    • Cai, J.1    Zhang, L.2
  • 3
    • 84927920199 scopus 로고    scopus 로고
    • Intermolecular interaction and the extended wormlike chain conformation of chitin in NaOH/Urea Aqueous solution
    • Fang, Y.; Duan, B.; Lu, A.; Liu, M.; Liu, H.; Xu, X.; Zhang, L. Intermolecular interaction and the extended wormlike chain conformation of chitin in NaOH/Urea Aqueous solution Biomacromolecules 2015, 16, 1410-1417 10.1021/acs.biomac.5b00195
    • (2015) Biomacromolecules , vol.16 , pp. 1410-1417
    • Fang, Y.1    Duan, B.2    Lu, A.3    Liu, M.4    Liu, H.5    Xu, X.6    Zhang, L.7
  • 4
    • 84928671912 scopus 로고    scopus 로고
    • High strength chitosan hydrogels with biocompatibility via new avenue based on constructing nanofibrous architecture
    • Duan, J.; Liang, X.; Cao, Y.; Wang, S.; Zhang, L. High strength chitosan hydrogels with biocompatibility via new avenue based on constructing nanofibrous architecture Macromolecules 2015, 48, 2706-2714 10.1021/acs.macromol.5b00117
    • (2015) Macromolecules , vol.48 , pp. 2706-2714
    • Duan, J.1    Liang, X.2    Cao, Y.3    Wang, S.4    Zhang, L.5
  • 5
    • 84901194800 scopus 로고    scopus 로고
    • Dissolution of cellulose in aqueous NaOH/urea solution: Role of urea
    • Xiong, B.; Zhao, P.; Hu, K.; Zhang, L.; Cheng, G. Dissolution of cellulose in aqueous NaOH/urea solution: role of urea Cellulose 2014, 21, 1183-1192 10.1007/s10570-014-0221-7
    • (2014) Cellulose , vol.21 , pp. 1183-1192
    • Xiong, B.1    Zhao, P.2    Hu, K.3    Zhang, L.4    Cheng, G.5
  • 6
    • 84860376609 scopus 로고    scopus 로고
    • Rationalizing cellulose (in)solubility: Reviewing basic physicochemical aspects and role of hydrophobic interactions
    • Medronho, B.; Romano, A.; Miguel, M. G.; Stigsson, L.; Lindman, B. Rationalizing cellulose (in)solubility: reviewing basic physicochemical aspects and role of hydrophobic interactions Cellulose 2012, 19, 581-587 10.1007/s10570-011-9644-6
    • (2012) Cellulose , vol.19 , pp. 581-587
    • Medronho, B.1    Romano, A.2    Miguel, M.G.3    Stigsson, L.4    Lindman, B.5
  • 7
    • 0035887123 scopus 로고    scopus 로고
    • Hydrophilicity and lipophilicity of cellulose crystal surfaces
    • Biermann, O.; Hadicke, E.; Koltzenburg, S.; Müller-Plathe, F. Hydrophilicity and lipophilicity of cellulose crystal surfaces Angew. Chem., Int. Ed. 2001, 40, 3822-3825 10.1002/1521-3773(20011015)40:20<3822::AID-ANIE3822>3.0.CO;2-V
    • (2001) Angew. Chem., Int. Ed. , vol.40 , pp. 3822-3825
    • Biermann, O.1    Hadicke, E.2    Koltzenburg, S.3    Müller-Plathe, F.4
  • 8
    • 3142749610 scopus 로고    scopus 로고
    • Solid state 13C CP MAS NMR study of molecular motions and interactions of urea adsorbed on cotton cellulose
    • Kristensen, J. H.; Bampos, N.; Duer, M. Solid state 13C CP MAS NMR study of molecular motions and interactions of urea adsorbed on cotton cellulose Phys. Chem. Chem. Phys. 2004, 6, 3175-3183 10.1039/b403537b
    • (2004) Phys. Chem. Chem. Phys. , vol.6 , pp. 3175-3183
    • Kristensen, J.H.1    Bampos, N.2    Duer, M.3
  • 9
    • 42649085764 scopus 로고    scopus 로고
    • The dissolution of microcrystalline cellulose in sodium hydroxide-urea aqueous solutions
    • Egal, M.; Budtova, T.; Navard, P. The dissolution of microcrystalline cellulose in sodium hydroxide-urea aqueous solutions Cellulose 2008, 15, 361-370 10.1007/s10570-007-9185-1
    • (2008) Cellulose , vol.15 , pp. 361-370
    • Egal, M.1    Budtova, T.2    Navard, P.3
  • 10
    • 63549109164 scopus 로고    scopus 로고
    • The kinetics of cellulose dissolution in sodium hydroxide solution at low temperatures
    • Wang, Y.; Deng, Y. The kinetics of cellulose dissolution in sodium hydroxide solution at low temperatures Biotechnol. Bioeng. 2009, 102, 1398-1405 10.1002/bit.22160
    • (2009) Biotechnol. Bioeng. , vol.102 , pp. 1398-1405
    • Wang, Y.1    Deng, Y.2
  • 12
    • 64549105183 scopus 로고    scopus 로고
    • Dynamic self-assembly induced rapid dissolution of cellulose at low temperatures
    • Cai, J.; Zhang, L.; Liu, S.; Liu, Y.; Xu, X.; Chen, X.; Chu, B.; Guo, X.; Xu, J.; Cheng, H. et al. Dynamic self-assembly induced rapid dissolution of cellulose at low temperatures Macromolecules 2008, 41, 9345-9351 10.1021/ma801110g
    • (2008) Macromolecules , vol.41 , pp. 9345-9351
    • Cai, J.1    Zhang, L.2    Liu, S.3    Liu, Y.4    Xu, X.5    Chen, X.6    Chu, B.7    Guo, X.8    Xu, J.9    Cheng, H.10
  • 13
    • 84906832822 scopus 로고    scopus 로고
    • Intermolecular interactions and 3D structure in cellulose/NaOH/Urea aqueous system
    • Jiang, Z.; Fang, Y.; Xiang, J.; Ma, Y.; Lu, A.; Kang, H.; Huang, Y.; Guo, H.; Liu, R.; Zhang, L. Intermolecular interactions and 3D structure in cellulose/NaOH/Urea aqueous system J. Phys. Chem. B 2014, 118, 10250-10257 10.1021/jp501408e
    • (2014) J. Phys. Chem. B , vol.118 , pp. 10250-10257
    • Jiang, Z.1    Fang, Y.2    Xiang, J.3    Ma, Y.4    Lu, A.5    Kang, H.6    Huang, Y.7    Guo, H.8    Liu, R.9    Zhang, L.10
  • 14
    • 0038370011 scopus 로고    scopus 로고
    • The molecular basis for the chemical denaturation of proteins by urea
    • Bennion, B. J.; Daggett, V. The molecular basis for the chemical denaturation of proteins by urea Proc. Natl. Acad. Sci. U.S.A. 2003, 100, 5142-5147 10.1073/pnas.0930122100
    • (2003) Proc. Natl. Acad. Sci. U.S.A. , vol.100 , pp. 5142-5147
    • Bennion, B.J.1    Daggett, V.2
  • 16
    • 84862682825 scopus 로고    scopus 로고
    • Stabilization by urea during thermal unfolding-mediated aggregation of recombinant human interleukin-1 receptor (type II): Does solvation entropy play a role?
    • Remmele, R. L., Jr.; Zhang-van Enk, J.; Phan, D.; Yu, L. Stabilization by urea during thermal unfolding-mediated aggregation of recombinant human interleukin-1 receptor (type II): does solvation entropy play a role? J. Phys. Chem. B 2012, 116, 7240-7251 10.1021/jp300398b
    • (2012) J. Phys. Chem. B , vol.116 , pp. 7240-7251
    • Remmele, R.L.1    Zhang-Van Enk, J.2    Phan, D.3    Yu, L.4
  • 17
    • 84907899929 scopus 로고    scopus 로고
    • Molecular dynamics simulation of aqueous urea solution: Is urea a structure breaker
    • Bandyopadhyay, D.; Mohan, S.; Ghosh, S. K.; Choudhury, N. Molecular dynamics simulation of aqueous urea solution: is urea a structure breaker J. Phys. Chem. B 2014, 118, 11757-11768 10.1021/jp505147u
    • (2014) J. Phys. Chem. B , vol.118 , pp. 11757-11768
    • Bandyopadhyay, D.1    Mohan, S.2    Ghosh, S.K.3    Choudhury, N.4
  • 18
    • 33646163934 scopus 로고    scopus 로고
    • Does urea denature hydrophobic interactions?
    • Lee, M.-E.; Van der Vegt, N. F. A. Does urea denature hydrophobic interactions? J. Am. Chem. Soc. 2006, 128, 4948-4949 10.1021/ja058600r
    • (2006) J. Am. Chem. Soc. , vol.128 , pp. 4948-4949
    • Lee, M.-E.1    Van Der Vegt, N.F.A.2
  • 19
    • 84879104874 scopus 로고    scopus 로고
    • Molecular insight into different denaturing efficiency of urea, guanidinium, and methanol: A comparative simulation study
    • Koishi, T.; Yasuoka, K.; Willow, S. Y.; Fujikawa, S.; Zeng, X. C. Molecular insight into different denaturing efficiency of urea, guanidinium, and methanol: a comparative simulation study J. Chem. Theory Comput. 2013, 9, 2540-2551 10.1021/ct3010968
    • (2013) J. Chem. Theory Comput. , vol.9 , pp. 2540-2551
    • Koishi, T.1    Yasuoka, K.2    Willow, S.Y.3    Fujikawa, S.4    Zeng, X.C.5
  • 20
    • 57149110439 scopus 로고    scopus 로고
    • Polar or apolar: The role of polarity for urea-induced protein denaturation
    • Stumpe, M. C.; Grubmüller, H. Polar or apolar: the role of polarity for urea-induced protein denaturation PLoS Comput. Biol. 2008, 4 e1000221 10.1371/journal.pcbi.1000221
    • (2008) PLoS Comput. Biol. , vol.4
    • Stumpe, M.C.1    Grubmüller, H.2
  • 21
    • 0021754413 scopus 로고
    • Molecular dynamics study of solvation in urea water solution
    • Kuharski, R. A.; Rossky, P. J. Molecular dynamics study of solvation in urea water solution J. Am. Chem. Soc. 1984, 106, 5786-5793 10.1021/ja00332a005
    • (1984) J. Am. Chem. Soc. , vol.106 , pp. 5786-5793
    • Kuharski, R.A.1    Rossky, P.J.2
  • 22
    • 0021754485 scopus 로고
    • Solvation of hydrophobic species in aqueous urea solution: A molecular dynamics study
    • Kuharski, R. A.; Rossky, P. J. Solvation of hydrophobic species in aqueous urea solution: a molecular dynamics study J. Am. Chem. Soc. 1984, 106, 5794-5800 10.1021/ja00332a006
    • (1984) J. Am. Chem. Soc. , vol.106 , pp. 5794-5800
    • Kuharski, R.A.1    Rossky, P.J.2
  • 23
    • 67649625294 scopus 로고    scopus 로고
    • Quantitative modelfree analysis of urea binding to unfolded ubiquitin using a combination of small angle X-ray and neutron scattering
    • Gabel, F.; Jensen, M. R.; Zaccai, G.; Blackledge, M. Quantitative modelfree analysis of urea binding to unfolded ubiquitin using a combination of small angle X-ray and neutron scattering J. Am. Chem. Soc. 2009, 131, 8769-8771 10.1021/ja9013248
    • (2009) J. Am. Chem. Soc. , vol.131 , pp. 8769-8771
    • Gabel, F.1    Jensen, M.R.2    Zaccai, G.3    Blackledge, M.4
  • 24
    • 84871659885 scopus 로고    scopus 로고
    • Mechanism of hydrophobic drug solubilization by small molecule hydrotropes
    • Booth, J. J.; Abbott, S.; Shimizu, S. Mechanism of hydrophobic drug solubilization by small molecule hydrotropes J. Phys. Chem. B 2012, 116, 14915-14921 10.1021/jp309819r
    • (2012) J. Phys. Chem. B , vol.116 , pp. 14915-14921
    • Booth, J.J.1    Abbott, S.2    Shimizu, S.3
  • 25
    • 84862795186 scopus 로고    scopus 로고
    • Impact of hydrogen bonding on inclusion layer of urea to cellulose: Study of molecular dynamics simulation
    • Cai, L.; Liu, Y.; Liang, H. Impact of hydrogen bonding on inclusion layer of urea to cellulose: Study of molecular dynamics simulation Polymer 2012, 53, 1124-1130 10.1016/j.polymer.2012.01.008
    • (2012) Polymer , vol.53 , pp. 1124-1130
    • Cai, L.1    Liu, Y.2    Liang, H.3
  • 26
    • 84925506507 scopus 로고    scopus 로고
    • The mechanism of cellulose solubilization by urea studied by molecular simulation
    • Wernersson, E.; Stenqvist, B.; Lund, M. The mechanism of cellulose solubilization by urea studied by molecular simulation Cellulose 2015, 22, 991-1001 10.1007/s10570-015-0548-8
    • (2015) Cellulose , vol.22 , pp. 991-1001
    • Wernersson, E.1    Stenqvist, B.2    Lund, M.3
  • 27
    • 31444450498 scopus 로고    scopus 로고
    • Measurement and prediction of thermochemical properties: Improved increments for the estimation of enthalpies of sublimation and standard enthalpies of formation of alkyl derivatives of urea
    • Emel'yanenko, V. N.; Kabo, G. J.; Verevkin, S. P. Measurement and prediction of thermochemical properties: improved increments for the estimation of enthalpies of sublimation and standard enthalpies of formation of alkyl derivatives of urea J. Chem. Eng. Data 2006, 51, 79-87 10.1021/je050230z
    • (2006) J. Chem. Eng. Data , vol.51 , pp. 79-87
    • Emel'yanenko, V.N.1    Kabo, G.J.2    Verevkin, S.P.3
  • 28
    • 0242363298 scopus 로고    scopus 로고
    • The effect of the failure of isotropy of a gas in an effusion cell on the vapor pressure and enthalpy of sublimation for alkyl derivatives of carbamide
    • Zaitsau, D.; Kabo, G. J.; Kozyro, A. A.; Sevruk, V. M. The effect of the failure of isotropy of a gas in an effusion cell on the vapor pressure and enthalpy of sublimation for alkyl derivatives of carbamide Thermochim. Acta 2003, 406, 17-28 10.1016/S0040-6031(03)00231-4
    • (2003) Thermochim. Acta , vol.406 , pp. 17-28
    • Zaitsau, D.1    Kabo, G.J.2    Kozyro, A.A.3    Sevruk, V.M.4
  • 29
    • 77955334114 scopus 로고    scopus 로고
    • Standard enthalpies and heat capacities of solution of urea and tetramethylurea in water
    • Kustov, A. V.; Smirnova, N. L. Standard enthalpies and heat capacities of solution of urea and tetramethylurea in water J. Chem. Eng. Data 2010, 55, 3055-3058 10.1021/je9010689
    • (2010) J. Chem. Eng. Data , vol.55 , pp. 3055-3058
    • Kustov, A.V.1    Smirnova, N.L.2
  • 30
    • 84855482148 scopus 로고    scopus 로고
    • Concentration enrichment of urea at cellulose surfaces: Results from molecular dynamics simulations and NMR spectroscopy
    • Bergenstråhle-Wohlert, M.; Berglund, L. A.; Brady, J. W.; Larsson, P. T.; Westlund, P.-O.; Wohlert, J. Concentration enrichment of urea at cellulose surfaces: results from molecular dynamics simulations and NMR spectroscopy Cellulose 2012, 19, 1-12 10.1007/s10570-011-9616-x
    • (2012) Cellulose , vol.19 , pp. 1-12
    • Bergenstråhle-Wohlert, M.1    Berglund, L.A.2    Brady, J.W.3    Larsson, P.T.4    Westlund, P.-O.5    Wohlert, J.6
  • 32
    • 35848949037 scopus 로고    scopus 로고
    • Cross polarisation/magic angle spinning 13C-NMR spectroscopic studies of cellulose structural changes in hardwood dissolving pulp process
    • Nocanda, X.; Larsson, P. T.; Spark, A.; Bush, T.; Olsson, A.; Madikane, M.; Bissessur, A.; Iversen, T. Cross polarisation/magic angle spinning 13C-NMR spectroscopic studies of cellulose structural changes in hardwood dissolving pulp process Holzforschung 2007, 61, 675-679 10.1515/HF.2007.095
    • (2007) Holzforschung , vol.61 , pp. 675-679
    • Nocanda, X.1    Larsson, P.T.2    Spark, A.3    Bush, T.4    Olsson, A.5    Madikane, M.6    Bissessur, A.7    Iversen, T.8
  • 33
    • 0001391616 scopus 로고
    • A study of the diffusion of urea in water at 25°C with the Gouy interference method
    • Gosting, L. J.; Akeley, D. F. A study of the diffusion of urea in water at 25°C with the Gouy interference method J. Am. Chem. Soc. 1952, 74, 2058-2060 10.1021/ja01128a060
    • (1952) J. Am. Chem. Soc. , vol.74 , pp. 2058-2060
    • Gosting, L.J.1    Akeley, D.F.2
  • 34
    • 0742286773 scopus 로고    scopus 로고
    • Computer simulation of urea/water mixtures: A test of force field parameters for use in biomolecular simulation
    • Smith, L. J.; Berendsen, H. J. C.; Van Gunsteren, W. F. Computer simulation of urea/water mixtures: a test of force field parameters for use in biomolecular simulation J. Phys. Chem. B 2004, 108, 1065-1071 10.1021/jp030534x
    • (2004) J. Phys. Chem. B , vol.108 , pp. 1065-1071
    • Smith, L.J.1    Berendsen, H.J.C.2    Van Gunsteren, W.F.3
  • 35
    • 0347682285 scopus 로고    scopus 로고
    • The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids
    • Lin, S.-T.; Blanco, M.; Goddard, W. A. The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids J. Chem. Phys. 2003, 119, 11792-11805 10.1063/1.1624057
    • (2003) J. Chem. Phys. , vol.119 , pp. 11792-11805
    • Lin, S.-T.1    Blanco, M.2    Goddard, W.A.3
  • 36
    • 77953767137 scopus 로고    scopus 로고
    • Two-phase thermodynamic model for efficient and accurate absolute entropy of water from molecular dynamics simulations
    • Lin, S.-T.; Maiti, P. K.; Goddard, W. A. Two-phase thermodynamic model for efficient and accurate absolute entropy of water from molecular dynamics simulations J. Phys. Chem. B 2010, 114, 8191-8198 10.1021/jp103120q
    • (2010) J. Phys. Chem. B , vol.114 , pp. 8191-8198
    • Lin, S.-T.1    Maiti, P.K.2    Goddard, W.A.3
  • 37
    • 84872494144 scopus 로고    scopus 로고
    • The thermodynamics study on the dissolution mechanism of cellobiose in NaOH/urea aqueous solution
    • Zhao, X.; Chen, Y.; Jiang, X.; Shang, Y.; Zhang, L.; Gong, Q.; Zhang, H.; Wang, Z.; Zhou, X. The thermodynamics study on the dissolution mechanism of cellobiose in NaOH/urea aqueous solution J. Therm. Anal. Calorim. 2013, 111, 891-896 10.1007/s10973-012-2217-6
    • (2013) J. Therm. Anal. Calorim. , vol.111 , pp. 891-896
    • Zhao, X.1    Chen, Y.2    Jiang, X.3    Shang, Y.4    Zhang, L.5    Gong, Q.6    Zhang, H.7    Wang, Z.8    Zhou, X.9
  • 38
    • 0037036704 scopus 로고    scopus 로고
    • Crystal structure and hydrogen-bonding system in cellulose Iβ from synchrotron X-ray and neutron fiber diffraction
    • Nishiyama, Y.; Langan, P.; Chanzy, H. Crystal structure and hydrogen-bonding system in cellulose Iβ from synchrotron X-ray and neutron fiber diffraction J. Am. Chem. Soc. 2002, 124, 9074-9082 10.1021/ja0257319
    • (2002) J. Am. Chem. Soc. , vol.124 , pp. 9074-9082
    • Nishiyama, Y.1    Langan, P.2    Chanzy, H.3
  • 39
    • 46249092554 scopus 로고    scopus 로고
    • GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation
    • Hess, B.; Kutzner, C.; Van der Spoel, D.; Lindahl, E. GROMACS 4: algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 2008, 4, 435-447 10.1021/ct700301q
    • (2008) J. Chem. Theory Comput. , vol.4 , pp. 435-447
    • Hess, B.1    Kutzner, C.2    Van Der Spoel, D.3    Lindahl, E.4
  • 40
    • 0000388705 scopus 로고    scopus 로고
    • LINCS: A linear constraint solver for molecular simulations
    • Hess, B.; Bekker, H.; Berendsen, H. J. C.; Fraaije, J. G. E. M. LINCS: A linear constraint solver for molecular simulations J. Comput. Chem. 1997, 18, 1463-1472 10.1002/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H
    • (1997) J. Comput. Chem. , vol.18 , pp. 1463-1472
    • Hess, B.1    Bekker, H.2    Berendsen, H.J.C.3    Fraaije, J.G.E.M.4
  • 41
    • 0347784245 scopus 로고
    • Quiet high-resolution computer models of a plasma
    • Hockney, R. W.; Goel, S. P.; Eastwood, J. W. Quiet high-resolution computer models of a plasma J. Comput. Phys. 1974, 14, 148-158 10.1016/0021-9991(74)90010-2
    • (1974) J. Comput. Phys. , vol.14 , pp. 148-158
    • Hockney, R.W.1    Goel, S.P.2    Eastwood, J.W.3
  • 43
    • 84863399766 scopus 로고    scopus 로고
    • Torsional entropy at the origin of the reversible temperature-induced phase transition of cellulose
    • Chen, P.; Nishiyama, Y.; Mazeau, K. Torsional entropy at the origin of the reversible temperature-induced phase transition of cellulose Macromolecules 2012, 45, 362-368 10.1021/ma201954s
    • (2012) Macromolecules , vol.45 , pp. 362-368
    • Chen, P.1    Nishiyama, Y.2    Mazeau, K.3
  • 44
    • 33846086933 scopus 로고    scopus 로고
    • Canonical sampling through velocity rescaling
    • Bussi, G.; Donadio, D.; Parrinello, M. Canonical sampling through velocity rescaling J. Chem. Phys. 2007, 126 014101 10.1063/1.2408420
    • (2007) J. Chem. Phys. , vol.126
    • Bussi, G.1    Donadio, D.2    Parrinello, M.3
  • 45
    • 79952507673 scopus 로고    scopus 로고
    • A reoptimized GROMOS force field for hexopyranose-based carbohydrates accounting for the relative free energies of ring conformers, anomers, epimers, hydroxymethyl rotamers, and glycosidic linkage conformers
    • Hansen, H. S.; Hünenberger, P. H. A reoptimized GROMOS force field for hexopyranose-based carbohydrates accounting for the relative free energies of ring conformers, anomers, epimers, hydroxymethyl rotamers, and glycosidic linkage conformers J. Comput. Chem. 2011, 32, 998-1032 10.1002/jcc.21675
    • (2011) J. Comput. Chem. , vol.32 , pp. 998-1032
    • Hansen, H.S.1    Hünenberger, P.H.2
  • 46
    • 84904338865 scopus 로고    scopus 로고
    • Atomic partial charges and one Lennard-Jones parameter crucial to model cellulose allomorphs
    • Chen, P.; Nishiyama, Y.; Mazeau, K. Atomic partial charges and one Lennard-Jones parameter crucial to model cellulose allomorphs Cellulose 2014, 21, 2207-2217 10.1007/s10570-014-0279-2
    • (2014) Cellulose , vol.21 , pp. 2207-2217
    • Chen, P.1    Nishiyama, Y.2    Mazeau, K.3
  • 48
    • 73349137333 scopus 로고    scopus 로고
    • CHARMM additive all-atom force field for glycosidic linkages between hexopyranoses
    • Guvench, O.; Hatcher, E.; Venable, R. M.; Pastor, R. W.; MacKerell, A. D. CHARMM additive all-atom force field for glycosidic linkages between hexopyranoses J. Chem. Theory Comput. 2009, 5, 2353-2370 10.1021/ct900242e
    • (2009) J. Chem. Theory Comput. , vol.5 , pp. 2353-2370
    • Guvench, O.1    Hatcher, E.2    Venable, R.M.3    Pastor, R.W.4    MacKerell, A.D.5
  • 51
    • 76249087938 scopus 로고    scopus 로고
    • CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields
    • Vanommeslaeghe, K.; Hatcher, E.; Acharya, C.; Kundu, S.; Zhong, S.; Shim, J.; Darian, E.; Guvench, O.; Lopes, P.; Vorobyov, I. et al. CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields J. Comput. Chem. 2010, 31, 671-690 10.1002/jcc.21367
    • (2010) J. Comput. Chem. , vol.31 , pp. 671-690
    • Vanommeslaeghe, K.1    Hatcher, E.2    Acharya, C.3    Kundu, S.4    Zhong, S.5    Shim, J.6    Darian, E.7    Guvench, O.8    Lopes, P.9    Vorobyov, I.10
  • 53
    • 79953059618 scopus 로고    scopus 로고
    • Urea-induced drying of hydrophobic nanotubes: Comparison of different urea models
    • Xiu, P.; Yang, Z.; Zhou, B.; Das, P.; Fang, H.; Zhou, R. Urea-induced drying of hydrophobic nanotubes: comparison of different urea models J. Phys. Chem. B 2011, 115, 2988-2994 10.1021/jp108303q
    • (2011) J. Phys. Chem. B , vol.115 , pp. 2988-2994
    • Xiu, P.1    Yang, Z.2    Zhou, B.3    Das, P.4    Fang, H.5    Zhou, R.6
  • 54
    • 36449000104 scopus 로고
    • Structure and hydrogen bond dynamics of water-dimethyl sulfoxide mixtures by computer simulations
    • Luzar, A.; Chandler, D. Structure and hydrogen bond dynamics of water-dimethyl sulfoxide mixtures by computer simulations J. Chem. Phys. 1993, 98, 8160-8173 10.1063/1.464521
    • (1993) J. Chem. Phys. , vol.98 , pp. 8160-8173
    • Luzar, A.1    Chandler, D.2
  • 55
    • 4243422452 scopus 로고    scopus 로고
    • Effect of environment on hydrogen bond dynamics in liquid water
    • Luzar, A.; Chandler, D. Effect of environment on hydrogen bond dynamics in liquid water Phys. Rev. Lett. 1996, 76, 928-931 10.1103/PhysRevLett.76.928
    • (1996) Phys. Rev. Lett. , vol.76 , pp. 928-931
    • Luzar, A.1    Chandler, D.2
  • 56
    • 0002300553 scopus 로고    scopus 로고
    • Hydrogen-bond kinetics in liquid water
    • Luzar, A.; Chandler, D. Hydrogen-bond kinetics in liquid water Nature 1996, 379, 55-57 10.1038/379055a0
    • (1996) Nature , vol.379 , pp. 55-57
    • Luzar, A.1    Chandler, D.2
  • 57
    • 0034504583 scopus 로고    scopus 로고
    • Resolving the hydrogen bond dynamics conundrum
    • Luzar, A. Resolving the hydrogen bond dynamics conundrum J. Chem. Phys. 2000, 113, 10663-10675 10.1063/1.1320826
    • (2000) J. Chem. Phys. , vol.113 , pp. 10663-10675
    • Luzar, A.1
  • 58
    • 84855671158 scopus 로고    scopus 로고
    • Force field benchmark of organic liquids: Density, enthalpy of vaporization, heat capacities, surface tension, isothermal compressibility, volumetric expansion coefficient, and dielectric constant
    • Caleman, C.; van Maaren, P. J.; Hong, M.; Hub, J. S.; Costa, L. T.; van der Spoel, D. Force field benchmark of organic liquids: density, enthalpy of vaporization, heat capacities, surface tension, isothermal compressibility, volumetric expansion coefficient, and dielectric constant J. Chem. Theory Comput. 2012, 8, 61-74 10.1021/ct200731v
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 61-74
    • Caleman, C.1    Van Maaren, P.J.2    Hong, M.3    Hub, J.S.4    Costa, L.T.5    Van Der Spoel, D.6
  • 59
    • 0000705676 scopus 로고
    • Thermodynamics and quantum corrections from molecular dynamics for liquid water
    • Berens, P. H.; Mackay, D. H. J.; White, G. M.; Wilson, K. R. Thermodynamics and quantum corrections from molecular dynamics for liquid water J. Chem. Phys. 1983, 79, 2375-2389 10.1063/1.446044
    • (1983) J. Chem. Phys. , vol.79 , pp. 2375-2389
    • Berens, P.H.1    Mackay, D.H.J.2    White, G.M.3    Wilson, K.R.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.