The GLYCAM06 force field is one of the most widely employed molecular mechanics force fields for molecular dynamics (MD) simulations of carbohydrate molecules, as well as other biomolecules. Over the past decade, advances in computing hardware and algorithms have extended the ability of MD simulations to sample pyranose ring puckering transitions well into the micro-second timescale, leading to the observation of errors in the predicted pyranose ring conformations obtained with GLYCAM06 and the TIP3P water model. Thus, we undertook a fundamental revision of the GLYCAM force field, with a focus on improving the accuracy of ring dynamic properties by revisiting the valence and non-bonded (partial charge) approximations.<br/>The new parameters display vastly improved ring populations for all monosaccharides examined in TIP3P water, without sacrificing the generally good performance of the GLYCAM06 force field in terms of glycosidic conformational preferences.

GLYCAM21: Using Hamiltonian replica exchange MD to validate pyranose ring populations

ACS Spring Meeting 2021

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