Related Experiment Video
Updated: May 20, 2026

Optimized Sealing Process and Real-Time Monitoring of Glass-to-Metal Seal Structures
Published on: September 2, 2019
Molecular modeling of mechanical stresses on proteins in glassy matrices: formalism
Harold W Hatch1, Pablo G Debenedetti
1Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544, USA.
Abstract:
We present an expression for the calculation of microscopic stresses in molecular simulation, which is compatible with the use of electrostatic lattice sums such as the Ewald sum, with the presence of many-body interactions, and which allows local stresses to be calculated on surfaces of arbitrarily complex shape. The ultimate goal of this work is to investigate microscopic stresses on proteins in glassy matrices, which are used in the pharmaceutical industry for the long-term storage and stabilization of labile biomolecules. We demonstrate the formalism's usefulness through selected results on ubiquitin and an α-keratin fragment, in liquid and glassy states. We find that atomic-level normal stresses on hydrophilic side-chains exhibit a similar fingerprint in both proteins, and protein-level normal stresses increase upon vitrification. Both proteins experience compressive stresses of the order of 10(2) bar in the glassy state.
Related Concept Videos
Problem Solving on Stress and Strain
Molecular Models
Mechanical Protein Functions
Relation between Poisson's ratio, Modulus of Elasticity and Modulus of Rigidity
General State of Stress
Specifically, consider a tetrahedral element where one face, labeled XYZ, is perpendicular to the line OA, and the remaining faces align with the coordinate axes with point O as the origin. At any point, such as point O, the stress tensor can be used to determine the stress...
Generalized Hooke's Law

