Comparative performance of MM3(92) and two Tinker™ MM3 versions for the modeling of carbohydrates

The 1992 version of MM3 was largely used for modeling mono-, di-, and trisaccharides. In later versions of MM3 improvements were made in some parameters that may be important for carbohydrates. This corrected MM3 force field is part of the Tinker package, freely available (as its 4.1 version), and i...

Descripción completa

Guardado en:

Detalles Bibliográficos
Publicado:	2005
Materias:	Anomeric Carbohydrates Hydroxytetrahydropyran MM3 Tinker Chemical bonds Enthalpy Entropy Isomers Molecular vibrations Permittivity Polarization Potential energy Quantum theory Thermodynamics carbohydrate pyran derivative algorithm article chemical structure chemistry comparative study thermodynamics Algorithms Models, Molecular Molecular Structure Pyrans
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01928651_v26_n5_p471_Stortz http://hdl.handle.net/20.500.12110/paper_01928651_v26_n5_p471_Stortz
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

Ejemplares similares

Comparative performance of MM3(92) and two Tinker™ MM3 versions for the modeling of carbohydrates
por: Stortz, C.A.

mm3 Potential energy surfaces of trisaccharide models of λ-, μ-, and ν-carrageenans
por: Stortz, Carlos Arturo
Publicado: (2006)

mm3 Potential energy surfaces of trisaccharide models of λ-, μ-, and ν-carrageenans
por: Stortz, C.A.

MM3 Potential energy surfaces of α-3-linked L-fucobiose and fucotriose and their sulfated counterparts
por: Stortz, Carlos Arturo
Publicado: (2004)

MM3 Potential energy surfaces of α-3-linked L-fucobiose and fucotriose and their sulfated counterparts
por: Stortz, C.A.

Depicting the MM3 potential energy surfaces of trisaccharides by single contour maps: Application to β-cellotriose and α-maltotriose
Publicado: (2003)

Depicting the MM3 potential energy surfaces of trisaccharides by single contour maps: Application to β-cellotriose and α-maltotriose
por: Stortz, C.A., et al.

Disaccharide conformational maps: How adiabatic is an adiabatic map?
Publicado: (1999)

Disaccharide conformational maps: How adiabatic is an adiabatic map?
por: Stortz, C.A.

MM3 potential energy surfaces of trisaccharides. II. Carrageenan models containing 3,6-anhydro-D-galactose
por: Stortz, Carlos Arturo, et al.
Publicado: (2003)

MM3 potential energy surfaces of trisaccharides. II. Carrageenan models containing 3,6-anhydro-D-galactose
por: Stortz, C.A., et al.

Structural basis for ligand recognition in a mushroom lectin: Solvent structure as specificity predictor
por: Gauto, Diego Fernando, et al.
Publicado: (2011)

Structural basis for ligand recognition in a mushroom lectin: Solvent structure as specificity predictor
por: Gauto, D.F., et al.

Solvent structure improves docking prediction in lectin-carbohydrate complexes
por: Gauto, Diego Fernando, et al.
Publicado: (2013)

Solvent structure improves docking prediction in lectin-carbohydrate complexes
por: Gauto, D.F., et al.

Characterization of the galectin-1 carbohydrate recognition domain in terms of solvent occupancy
por: Martí, Marcelo Adrián, et al.
Publicado: (2007)

Characterization of the galectin-1 carbohydrate recognition domain in terms of solvent occupancy
por: Lella, S.D., et al.

Synthesis and characterization of two 1,2,3,6,2′,3′,4′,6′-octa-O-benzoyl-β-d-hexapyranosyl-(1 → 4)β-d-allopyranoses
por: D'Accorso, Norma Beatriz, et al.
Publicado: (1993)

Synthesis and characterization of two 1,2,3,6,2′,3′,4′,6′-octa-O-benzoyl-β-d-hexapyranosyl-(1 → 4)β-d-allopyranoses
por: D'Accorso, N.B., et al.

Modeling ring puckering in strained systems: Application to 3,6-anhydroglycosides
por: Navarro, Diego Alberto, et al.
Publicado: (2005)

Modeling ring puckering in strained systems: Application to 3,6-anhydroglycosides
por: Navarro, D.A., et al.

Synthesis of optically active 2-alkoxy-2H-pyran-3(6H)-ones. Their use as dienophiles in Diels-Alder cycloadditions
por: Iriarte Capaccio, Christian Ariel, et al.
Publicado: (2001)

Synthesis of optically active 2-alkoxy-2H-pyran-3(6H)-ones. Their use as dienophiles in Diels-Alder cycloadditions
por: Iriarte Capaccio, C.A., et al.

Obtention of products enriched in carbohydrate polymers from the food industry leftovers
por: Gerschenson, Lía Noemí, et al.
Publicado: (2011)

Obtention of products enriched in carbohydrate polymers from the food industry leftovers
por: Gerschenson, L.N., et al.

Anomeric effect on geminal and vicinal JHH NMR coupling constants
Publicado: (2004)

Anomeric effect on geminal and vicinal JHH NMR coupling constants
por: Tormena, C.F., et al.

Disaccharide conformational maps: 3D contours or 2D plots?
por: Stortz, Carlos Arturo, et al.
Publicado: (2002)

Disaccharide conformational maps: 3D contours or 2D plots?
por: Stortz, C.A., et al.

Thin-layer chromatography of acyl derivatives of sugars
por: Deferrari, Jorge O., et al.
Publicado: (1962)

Thin-layer chromatography of acyl derivatives of sugars
por: Deferrari, J.O., et al.

DFT/MM modeling of the five-membered ring in 3,6-anhydrogalactose derivatives and its influence on disaccharide adiabatic maps
por: Navarro, Diego Alberto, et al.
Publicado: (2008)

DFT/MM modeling of the five-membered ring in 3,6-anhydrogalactose derivatives and its influence on disaccharide adiabatic maps
por: Navarro, D.A., et al.

Nucleophilic displacement-reactions of the 4-sulfonyloxy group in derivatives having the d-manno configuration
por: Cicero, Daniel Oscar, et al.
Publicado: (1991)

Nucleophilic displacement-reactions of the 4-sulfonyloxy group in derivatives having the d-manno configuration
por: Cicero, D., et al.

An efficient use of X-ray information, homology modeling, molecular dynamics and knowledge-based docking techniques to predict protein-monosaccharide complexes
Publicado: (2018)

An efficient use of X-ray information, homology modeling, molecular dynamics and knowledge-based docking techniques to predict protein-monosaccharide complexes
por: Blanco Capurro, J.I., et al.

Carbohydrate-binding proteins: Dissecting ligand structures through solvent environment occupancy
por: Gauto, Diego Fernando, et al.
Publicado: (2009)

Carbohydrate-binding proteins: Dissecting ligand structures through solvent environment occupancy
por: Gauto, D.F., et al.

The in vitro biosynthesis of functional nodulation factors (Nod Rm) produced by Rhizobium meliloti 1021.
por: Semino, Carlos Eduardo, et al.
Publicado: (1994)