molecular simulations

A. Torres-Sánchez, J. M. Vanegas, P. K. Purohit, M. Arroyo (2019). Combined molecular/continuum modeling reveals the role of friction during fast unfolding of coiled-coil proteins. Soft matter, 15(24), 4961--4975.

B. Hashemian, D. Millán, M. Arroyo (2016). Charting molecular free-energy landscapes with an atlas of collective variables. The Journal of Chemical Physics, 145(17).

A. Torres-Sánchez, J. M. Vanegas, M. Arroyo (2016). Geometric derivation of the microscopic stress: A covariant central force decomposition. Journal of the Mechanics and Physics of Solids, 93, 224--239.

B. Hashemian, M. Arroyo (2015). Topological obstructions in the way of data-driven collective variables. The Journal of Chemical Physics, 142(4).

A. Torres-Sánchez, J. M. Vanegas, M. Arroyo (2015). Examining the mechanical equilibrium of microscopic stresses in molecular simulations. Physical Review Letters, 114(25), 258102.

J. M. Vanegas, M. Arroyo (2014). Force transduction and lipid binding in MscL: a continuum-molecular approach. PloS one, 9(12), e113947.

J. M. Vanegas, A. Torres-Sánchez, M. Arroyo (2014). Importance of force decomposition for local stress calculations in biomembrane molecular simulations. Journal of Chemical Theory and Computation, 10(2), 691--702.

B. Hashemian, D. Millán, M. Arroyo (2013). Modeling and enhanced sampling of molecular systems with smooth and nonlinear data-driven collective variables. The Journal of chemical physics, 139(21).