Incorporating electronic polarization in modelling of carbohydrates in aqueous solution.

Richard A. Bryce; Jonathan P. McNamara; Ian H. Hillier; Abdul-Mueed Muslim; Hoda Abdel-Aal

Incorporating electronic polarization in modelling of carbohydrates in aqueous solution.

Richard A. Bryce, Jonathan P. McNamara, Ian H. Hillier, Abdul-Mueed Muslim, Hoda Abdel-Aal

Research output: Chapter in Book/Conference proceeding › Conference contribution

Abstract

Computational characterization of carbohydrates poses a challenge to current methodologies, due to their flexible and polar nature. Commonly, mol. mech. force fields are employed to model saccharides in aq. soln. These approaches typically model condensed phase polarization of the solute in an av. fashion. Here, we describe our efforts to account for explicit polarizability of the saccharide via a semi-empirical quantum mech. (QM) description, coupled to a mol. mech. (MM) representation of aq. solvent. We apply this QM/MM approach to characterization of soln. structure and energetics of a model disaccharide. [on SciFinder (R)]

Original language	English
Title of host publication	Abstracts of Papers, 227th ACS National Meeting, Anaheim, CA, United States, March 28-April 1, 2004
Publication status	Published - 2004

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title = "Incorporating electronic polarization in modelling of carbohydrates in aqueous solution.",

abstract = "Computational characterization of carbohydrates poses a challenge to current methodologies, due to their flexible and polar nature. Commonly, mol. mech. force fields are employed to model saccharides in aq. soln. These approaches typically model condensed phase polarization of the solute in an av. fashion. Here, we describe our efforts to account for explicit polarizability of the saccharide via a semi-empirical quantum mech. (QM) description, coupled to a mol. mech. (MM) representation of aq. solvent. We apply this QM/MM approach to characterization of soln. structure and energetics of a model disaccharide. [on SciFinder (R)]",

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year = "2004",

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booktitle = "Abstracts of Papers, 227th ACS National Meeting, Anaheim, CA, United States, March 28-April 1, 2004",

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T1 - Incorporating electronic polarization in modelling of carbohydrates in aqueous solution.

AU - Bryce, Richard A.

AU - McNamara, Jonathan P.

AU - Hillier, Ian H.

AU - Muslim, Abdul-Mueed

AU - Abdel-Aal, Hoda

PY - 2004

Y1 - 2004

N2 - Computational characterization of carbohydrates poses a challenge to current methodologies, due to their flexible and polar nature. Commonly, mol. mech. force fields are employed to model saccharides in aq. soln. These approaches typically model condensed phase polarization of the solute in an av. fashion. Here, we describe our efforts to account for explicit polarizability of the saccharide via a semi-empirical quantum mech. (QM) description, coupled to a mol. mech. (MM) representation of aq. solvent. We apply this QM/MM approach to characterization of soln. structure and energetics of a model disaccharide. [on SciFinder (R)]

AB - Computational characterization of carbohydrates poses a challenge to current methodologies, due to their flexible and polar nature. Commonly, mol. mech. force fields are employed to model saccharides in aq. soln. These approaches typically model condensed phase polarization of the solute in an av. fashion. Here, we describe our efforts to account for explicit polarizability of the saccharide via a semi-empirical quantum mech. (QM) description, coupled to a mol. mech. (MM) representation of aq. solvent. We apply this QM/MM approach to characterization of soln. structure and energetics of a model disaccharide. [on SciFinder (R)]

M3 - Conference contribution

BT - Abstracts of Papers, 227th ACS National Meeting, Anaheim, CA, United States, March 28-April 1, 2004

ER -

Incorporating electronic polarization in modelling of carbohydrates in aqueous solution.

Abstract

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