Browsing by Author "Vanegas, Juan Manuel"
Now showing items 1-5 of 5
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Combined molecular/continuum modeling reveals the role of friction during fast unfolding of coiled-coil proteins
(2019-05-30)
Article
Open AccessCoiled-coils are filamentous proteins that form the basic building block of important force-bearing cellular elements, such as intermediate filaments and myosin motors. In addition to their biological importance, coiled-coil ... -
Examining the mechanical equilibrium of microscopic stresses in molecular simulations
(2015-06-23)
Article
Restricted access - publisher's policyThe microscopic stress field provides a unique connection between atomistic simulations and mechanics at the nanoscale. However, its definition remains ambiguous. Rather than a mere theoretical preoccupation, we show that ... -
Force transduction and lipid binding in MscL: a continuum-molecular approach
(2014-12-01)
Article
Open AccessThe bacterial mechanosensitive channel MscL, a small protein mainly activated by membrane tension, is a central model system to study the transduction of mechanical stimuli into chemical signals. Mutagenic studies suggest ... -
Geometric derivation of the microscopic stress: a covariant central force decomposition
(2016-08)
Article
Open AccessWe revisit the derivation of the microscopic stress, linking the statistical mechanics of particle systems and continuum mechanics. The starting point in our geometric derivation is the Doyle-Ericksen formula, which states ... -
Importance of force decomposition for local stress calculations in biomembrane molecular simulations
(2014-02-01)
Article
Open AccessLocal stress fields are routinely computed from molecular dynamics trajectories to understand the structure and mechanical properties of lipid bilayers. These calculations can be systematically understood with the ...
