Polarizable AMOEBA Force Field Predicts Thin and Dense Hydration Layer Around Monosaccharides

Authors

Luke A. Newman, Virginia Tech
Mackenzie G. Patton, Bridgewater College
Breyanna A. Rodriguez, Old Dominion University
Ethan W. Summer, Virginia Tech
Valerie Vaissier Welbourn, Virginia Tech

Document Type

Article

Publication Date

2024

DOI

10.1039/d4cc04415k

Publication Title

Chemical Communications

Volume

60

Issue

97

Pages

14431-14434

Abstract

Polarizable force fields crucially enhance the modeling of macromolecules in polar media. Here, we present new parameters to model six common monosaccharides with the polarizable AMOEBA force field. These parameters yield a thinner, but denser, hydration layer than that previously reported. This denser hydration layer results in eliminating non-physical aggregation of glucose in water-an issue that has plagued molecular dynamics simulations of carbohydrates for decades.

Rights

© 2024 The Authors.

This article is licensed under a Creative Commons Attribution 3.0 Unported (CC BY 3.0) License.

Data Availability

Article states: "The data supporting this article have been included as part of the ESI. Input files, including Poltype 2 and Tinker 9 input with parameters files are available at https://github.com/WelbornGroup."

Original Publication Citation

Newman, L. A., Patton, M. G., Rodriguez, B. A., Sumner, E. W., & Vaissier Welborn, V. (2024). Polarizable AMOEBA force field predicts thin and dense hydration layer around monosaccharides. Chemical Communications, 60(97), 14431-14434. https://doi.org/10.1039/d4cc04415k

Repository Citation

Newman, Luke A.; Patton, Mackenzie G.; Rodriguez, Breyanna A.; Summer, Ethan W.; and Welbourn, Valerie Vaissier, "Polarizable AMOEBA Force Field Predicts Thin and Dense Hydration Layer Around Monosaccharides" (2024). Chemistry & Biochemistry Faculty Publications. 323.
https://digitalcommons.odu.edu/chemistry_fac_pubs/323