-
1
-
-
77957123311
-
Free Energy Landscapes of Iduronic Acid and Related Monosaccharides
-
Sattelle, B. M.; Hansen, S. U.; Gardiner, J.; Almond, A. Free Energy Landscapes of Iduronic Acid and Related Monosaccharides J. Am. Chem. Soc. 2010, 132, 13132-13134
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 13132-13134
-
-
Sattelle, B.M.1
Hansen, S.U.2
Gardiner, J.3
Almond, A.4
-
2
-
-
80052092429
-
Sensing or No Sensing: Can the Anomeric Effect Be Probed by a Sensing Molecule?
-
Wang, C.; Ying, F.; Wu, W.; Mo, Y. Sensing or No Sensing: Can the Anomeric Effect Be Probed by a Sensing Molecule? J. Am. Chem. Soc. 2011, 133, 13731-13736
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 13731-13736
-
-
Wang, C.1
Ying, F.2
Wu, W.3
Mo, Y.4
-
3
-
-
77954925957
-
Computational Evidence That Hyperconjugative Interactions Are Not Responsible for the Anomeric Effect
-
Mo, Y. Computational Evidence That Hyperconjugative Interactions Are Not Responsible for the Anomeric Effect Nat. Chem. 2010, 2 (8) 666-671
-
(2010)
Nat. Chem.
, vol.2
, Issue.8
, pp. 666-671
-
-
Mo, Y.1
-
4
-
-
33845374829
-
D -Idose-A One-Dimensional and Two-Dimensional NMR Investigation of Solution Composition and Conformation
-
Snyder, J. R.; Serianni, A. S. d -Idose-A One-Dimensional and Two-Dimensional NMR Investigation of Solution Composition and Conformation J. Org. Chem. 1986, 51, 2694-2702
-
(1986)
J. Org. Chem.
, vol.51
, pp. 2694-2702
-
-
Snyder, J.R.1
Serianni, A.S.2
-
5
-
-
84859364051
-
Assigning Kinetic 3D-Signatures to Glycocodes
-
Sattelle, B. M.; Almond, A. Assigning Kinetic 3D-Signatures to Glycocodes Phys. Chem. Chem. Phys. 2012, 14 (16) 5843-5848
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, Issue.16
, pp. 5843-5848
-
-
Sattelle, B.M.1
Almond, A.2
-
6
-
-
79751496050
-
A New Linker for Solid-Phase Synthesis of Heparan Sulfate Precursors by Sequential Assembly of Monosaccharide Building Blocks
-
Reichardt, N. C.; Czechura, P.; Guedes, N.; Kopitzki, S.; Vazquez, N.; Martin-Lomas, M. a New Linker for Solid-Phase Synthesis of Heparan Sulfate Precursors by Sequential Assembly of Monosaccharide Building Blocks Chem. Commun. (Cambridge, U.K.) 2011, 47 (8) 2390-2392
-
(2011)
Chem. Commun. (Cambridge, U.K.)
, vol.47
, Issue.8
, pp. 2390-2392
-
-
Reichardt, N.C.1
Czechura, P.2
Guedes, N.3
Kopitzki, S.4
Vazquez, N.5
Martin-Lomas, M.6
-
7
-
-
61449171129
-
Lessons Learned from the Contamination of Heparin
-
Liu, H.; Zhang, Z.; Linhardt, R. J. Lessons Learned from the Contamination of Heparin Nat. Prod. Rep. 2009, 26 (3) 313-321
-
(2009)
Nat. Prod. Rep.
, vol.26
, Issue.3
, pp. 313-321
-
-
Liu, H.1
Zhang, Z.2
Linhardt, R.J.3
-
8
-
-
0035886931
-
Conformation of Heparin Pentasaccharide Bound to Antithrombin III
-
Hricovini, M.; Guerrini, M.; Bisio, A.; Torri, G.; Petitou, M.; Casu, B. Conformation of Heparin Pentasaccharide Bound to Antithrombin III Biochem. J. 2001, 359 (Pt 2) 265-272
-
(2001)
Biochem. J.
, vol.359
, Issue.PART 2
, pp. 265-272
-
-
Hricovini, M.1
Guerrini, M.2
Bisio, A.3
Torri, G.4
Petitou, M.5
Casu, B.6
-
9
-
-
75149117317
-
DFTMD Studies of Glucose and Epimers: Anomeric Ratios, Rotamer Populations, and Hydration Energies
-
Schnupf, U.; Willett, J. L.; Momany, F. DFTMD Studies of Glucose and Epimers: Anomeric Ratios, Rotamer Populations, and Hydration Energies Carbohydr. Res. 2010, 345 (4) 503-511
-
(2010)
Carbohydr. Res.
, vol.345
, Issue.4
, pp. 503-511
-
-
Schnupf, U.1
Willett, J.L.2
Momany, F.3
-
10
-
-
77956422939
-
Puckering Free Energy of Pyranoses: A NMR and Metadynamics-Umbrella Sampling Investigation
-
Autieri, E.; Sega, M.; Pederiva, F.; Guella, G., Puckering Free Energy of Pyranoses: A NMR and Metadynamics-Umbrella Sampling Investigation. J. Chem. Phys. 2010, 133 (9).
-
(2010)
J. Chem. Phys.
, vol.133
, Issue.9
-
-
Autieri, E.1
Sega, M.2
Pederiva, F.3
Guella, G.4
-
11
-
-
79956027919
-
Molecular Dynamics-Based Approaches for Enhanced Sampling of Long-Time, Large-Scale Conformational Changes in Biomolecules
-
51
-
Schlick, T. Molecular Dynamics-Based Approaches for Enhanced Sampling of Long-Time, Large-Scale Conformational Changes in Biomolecules F1000 Biol. Rep. 2009, 1 51
-
(2009)
F1000 Biol. Rep.
, vol.1
-
-
Schlick, T.1
-
12
-
-
0035845496
-
Solvent Interactions Determine Carbohydrate Conformation
-
Kirschner, K. N.; Woods, R. J. Solvent Interactions Determine Carbohydrate Conformation Proc. Natl. Acad. Sci. U. S. A. 2001, 98 (19) 10541-10545
-
(2001)
Proc. Natl. Acad. Sci. U. S. A.
, vol.98
, Issue.19
, pp. 10541-10545
-
-
Kirschner, K.N.1
Woods, R.J.2
-
13
-
-
1542285296
-
A Hydration Study of (1→4) and (1→6) Linked Alpha-Glucans by Comparative 10 ns Molecular Dynamics Simulations and 500-MHz NMR
-
Corzana, F.; Motawia, M. S.; Du Penhoat, C. H.; Perez, S.; Tschampel, S. M.; Woods, R. J.; Engelsen, S. B. A Hydration Study of (1→4) and (1→6) Linked Alpha-Glucans by Comparative 10 ns Molecular Dynamics Simulations and 500-MHz NMR J. Comput. Chem. 2004, 25 (4) 573-586
-
(2004)
J. Comput. Chem.
, vol.25
, Issue.4
, pp. 573-586
-
-
Corzana, F.1
Motawia, M.S.2
Du Penhoat, C.H.3
Perez, S.4
Tschampel, S.M.5
Woods, R.J.6
Engelsen, S.B.7
-
14
-
-
5744228424
-
Hydration of the Amylopectin Branch Point. Evidence of Restricted Conformational Diversity of the α-(1→6) Linkage
-
Corzana, F.; Motawia, M. S.; Herve du Penhoat, C.; van den Berg, F.; Blennow, A.; Perez, S.; Engelsen, S. B. Hydration of the Amylopectin Branch Point. Evidence of Restricted Conformational Diversity of the α-(1→6) Linkage J. Am. Chem. Soc. 2004, 126, 13144-13155
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 13144-13155
-
-
Corzana, F.1
Motawia, M.S.2
Herve Du Penhoat, C.3
Van Den Berg, F.4
Blennow, A.5
Perez, S.6
Engelsen, S.B.7
-
15
-
-
18744387415
-
Potential Energy Functions for Atomic-Level Simulations of Water and Organic and Biomolecular Systems
-
Jorgensen, W. L.; Tirado-Rives, J. Potential Energy Functions for Atomic-Level Simulations of Water and Organic and Biomolecular Systems Proc. Natl. Acad. Sci. U. S. A. 2005, 102 (19) 6665-6670
-
(2005)
Proc. Natl. Acad. Sci. U. S. A.
, vol.102
, Issue.19
, pp. 6665-6670
-
-
Jorgensen, W.L.1
Tirado-Rives, J.2
-
16
-
-
0004016501
-
Comparison of Simple Potential Functions for Simulating Liquid Water
-
Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. Comparison of Simple Potential Functions for Simulating Liquid Water J. Chem. Phys. 1983, 79 (2) 926-935
-
(1983)
J. Chem. Phys.
, vol.79
, Issue.2
, pp. 926-935
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madura, J.D.3
Impey, R.W.4
Klein, M.L.5
-
17
-
-
84906391926
-
Temperature and Size Dependence for Monte-Carlo Simulations of Tip4p Water
-
Jorgensen, W. L.; Madura, J. D. Temperature and Size Dependence for Monte-Carlo Simulations of Tip4p Water Mol. Phys. 1985, 56 (6) 1381-1392
-
(1985)
Mol. Phys.
, vol.56
, Issue.6
, pp. 1381-1392
-
-
Jorgensen, W.L.1
Madura, J.D.2
-
18
-
-
2942622288
-
Development of an Improved Four-Site Water Model for Biomolecular Simulations: TIP4P-Ew
-
Horn, H. W.; Swope, W. C.; Pitera, J. W.; Madura, J. D.; Dick, T. J.; Hura, G. L.; Head-Gordon, T. Development of an Improved Four-Site Water Model for Biomolecular Simulations: TIP4P-Ew J. Chem. Phys. 2004, 120 (20) 9665-9678
-
(2004)
J. Chem. Phys.
, vol.120
, Issue.20
, pp. 9665-9678
-
-
Horn, H.W.1
Swope, W.C.2
Pitera, J.W.3
Madura, J.D.4
Dick, T.J.5
Hura, G.L.6
Head-Gordon, T.7
-
19
-
-
67650099787
-
ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale
-
Harvey, M. J.; Giupponi, G.; De Fabritiis, G. ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale J. Chem. Theory Comput. 2009, 5, 1632-1639
-
(2009)
J. Chem. Theory Comput.
, vol.5
, pp. 1632-1639
-
-
Harvey, M.J.1
Giupponi, G.2
De Fabritiis, G.3
-
20
-
-
77949978021
-
High-Throughput All-Atom Molecular Dynamics Simulations Using Distributed Computing
-
Buch, I.; Harvey, M. J.; Giorgino, T.; Anderson, D. P.; De Fabritiis, G. High-Throughput All-Atom Molecular Dynamics Simulations Using Distributed Computing J. Chem. Inf. Model 2010, 50, 397-403
-
(2010)
J. Chem. Inf. Model
, vol.50
, pp. 397-403
-
-
Buch, I.1
Harvey, M.J.2
Giorgino, T.3
Anderson, D.P.4
De Fabritiis, G.5
-
21
-
-
0035871686
-
A Fast SHAKE: Algorithm to Solve Distance Constraint Equations for Small Molecules in Molecular Dynamics Simulations
-
Krautler, V.; Van Gunsteren, W. F.; Hunenberger, P. H. A Fast SHAKE: Algorithm To Solve Distance Constraint Equations for Small Molecules in Molecular Dynamics Simulations J. Comput. Chem. 2001, 22 (5) 501-508
-
(2001)
J. Comput. Chem.
, vol.22
, Issue.5
, pp. 501-508
-
-
Krautler, V.1
Van Gunsteren, W.F.2
Hunenberger, P.H.3
-
22
-
-
39049147617
-
GLYCAM06: A Generalizable Biomolecular Force Field. Carbohydrates
-
Kirschner, K. N.; Yongye, A. B.; Tschampel, S. M.; Gonzalez-Outeirino, J.; Daniels, C. R.; Foley, B. L.; Woods, R. J. GLYCAM06: A Generalizable Biomolecular Force Field. Carbohydrates J. Comput. Chem. 2008, 29 (4) 622-655
-
(2008)
J. Comput. Chem.
, vol.29
, Issue.4
, pp. 622-655
-
-
Kirschner, K.N.1
Yongye, A.B.2
Tschampel, S.M.3
Gonzalez-Outeirino, J.4
Daniels, C.R.5
Foley, B.L.6
Woods, R.J.7
-
23
-
-
75149117767
-
Modelling of β-D-Glucopyranose Ring Distortion in Different Force Fields: A Metadynamics Study
-
Spiwok, V.; Kralova, B.; Tvaroska, I. Modelling of β-D-Glucopyranose Ring Distortion in Different Force Fields: A Metadynamics Study Carbohydr. Res. 2010, 345 (4) 530-537
-
(2010)
Carbohydr. Res.
, vol.345
, Issue.4
, pp. 530-537
-
-
Spiwok, V.1
Kralova, B.2
Tvaroska, I.3
-
24
-
-
1842692143
-
General Definition of Ring Puckering Coordinates
-
Cremer, D.; Pople, J. A. General Definition of Ring Puckering Coordinates J. Am. Chem. Soc. 1975, 97, 1354-1358
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 1354-1358
-
-
Cremer, D.1
Pople, J.A.2
-
25
-
-
46249092554
-
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
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 435-447
-
-
Hess, B.1
Kutzner, C.2
Van Der Spoel, D.3
Lindahl, E.4
-
27
-
-
20444483055
-
The Relationship between Proton-Proton NMR Coupling-Constants and Substituent Electronegativities-1. An Empirical Generalization of the Karplus Equation
-
Haasnoot, C. A. G.; Deleeuw, F. A. A. M.; Altona, C. The Relationship between Proton-Proton NMR Coupling-Constants and Substituent Electronegativities-1. An Empirical Generalization of the Karplus Equation Tetrahedron 1980, 36 (19) 2783-2792
-
(1980)
Tetrahedron
, vol.36
, Issue.19
, pp. 2783-2792
-
-
Haasnoot, C.A.G.1
Deleeuw, F.A.A.M.2
Altona, C.3
-
28
-
-
23444454552
-
The Amber Biomolecular Simulation Programs
-
Case, D. A.; Cheatham, T. E., 3rd; Darden, T.; Gohlke, H.; Luo, R.; Merz, K. M., Jr.; Onufriev, A.; Simmerling, C.; Wang, B.; Woods, R. J. The Amber Biomolecular Simulation Programs J. Comput. Chem. 2005, 26 (16) 1668-1688
-
(2005)
J. Comput. Chem.
, vol.26
, Issue.16
, pp. 1668-1688
-
-
Case, D.A.1
Cheatham III, T.E.2
Darden, T.3
Gohlke, H.4
Luo, R.5
Merz Jr., K.M.6
Onufriev, A.7
Simmerling, C.8
Wang, B.9
Woods, R.J.10
-
29
-
-
8244221922
-
Carbon-13-Enriched Carbohydrates-Preparation of Aldononitriles and Their Reduction with a Palladium Catalyst
-
JUL
-
Serianni, A. S.; Nunez, H. A.; Barker, R. Carbon-13-Enriched Carbohydrates-Preparation of Aldononitriles and Their Reduction with a Palladium Catalyst Carbohydr. Res. 1979, 72 (Jul) 71-78
-
(1979)
Carbohydr. Res.
, vol.72
, pp. 71-78
-
-
Serianni, A.S.1
Nunez, H.A.2
Barker, R.3
-
30
-
-
0025109615
-
Stable Isotopically-Enriched D-Glucose - Strategies to Introduce Carbon, Hydrogen and Oxygen Isotopes at Various Sites
-
Serianni, A. S.; Vuorinen, T.; Bondo, P. B. Stable Isotopically-Enriched D-Glucose-Strategies to Introduce Carbon, Hydrogen and Oxygen Isotopes at Various Sites J. Carbohydr. Chem. 1990, 9 (5) 513-541
-
(1990)
J. Carbohydr. Chem.
, vol.9
, Issue.5
, pp. 513-541
-
-
Serianni, A.S.1
Vuorinen, T.2
Bondo, P.B.3
-
31
-
-
0003097515
-
Complexes of Carbohydrates with Metal Cation. 10. Separation of Sugars and of Polyols on Cation-Exchange Resins in the Calcium Form
-
AUG
-
Angyal, S. J.; Bethell, G. S.; Beveridge, R. J. Complexes of Carbohydrates with Metal Cation. 10. Separation of Sugars and of Polyols on Cation-Exchange Resins in the Calcium Form Carbohydr. Res. 1979, 73 (Aug) 9-18
-
(1979)
Carbohydr. Res.
, vol.73
, pp. 9-18
-
-
Angyal, S.J.1
Bethell, G.S.2
Beveridge, R.J.3
-
33
-
-
0010416247
-
Separation of Isomeric Glycosides on Basic Ion-Exchange Resins
-
NOV
-
Austin, P. W.; Baddiley, J.; Hardy, F. E.; Buchanan, J. G. Separation of Isomeric Glycosides on Basic Ion-Exchange Resins J. Chem. Soc. 1963, Nov) 5350-5353
-
(1963)
J. Chem. Soc.
, pp. 5350-5353
-
-
Austin, P.W.1
Baddiley, J.2
Hardy, F.E.3
Buchanan, J.G.4
-
34
-
-
0000928084
-
Determination of Reducing Sugar and Carbohydrate
-
Hodge, J. E.; Hofreiter, B. T. Determination of Reducing Sugar and Carbohydrate Methods Carbohydr. Chem. 1962, 1, 380-394
-
(1962)
Methods Carbohydr. Chem.
, vol.1
, pp. 380-394
-
-
Hodge, J.E.1
Hofreiter, B.T.2
-
36
-
-
33748913919
-
An Investigation of the Pyranose Ring Interconversion Path of Alpha-L-Idose Calculated Using Density Functional Theory
-
Kurihara, Y.; Ueda, K. an Investigation of the Pyranose Ring Interconversion Path of Alpha-L-Idose Calculated Using Density Functional Theory Carbohydr. Res. 2006, 341 (15) 2565-2574
-
(2006)
Carbohydr. Res.
, vol.341
, Issue.15
, pp. 2565-2574
-
-
Kurihara, Y.1
Ueda, K.2
-
37
-
-
59149102062
-
Glycans: Bioactive Signals Decoded by Lectins
-
Gabius, H. J. Glycans: Bioactive Signals Decoded by Lectins Biochem. Soc. Trans. 2008, 36 (Pt 6) 1491-6
-
(2008)
Biochem. Soc. Trans.
, vol.36
, Issue.PART 6
, pp. 1491-1496
-
-
Gabius, H.J.1
|