Biological membranes are tricky to investigate. They are complex in terms of molecular
composition and structure, functional over a wide range of time scales, and characterized by …

Efforts to combine theory and experiment to advance our knowledge of molecular processes
relevant to biophysics have been considerably enhanced by the contribution of statistical …

Inorganic phosphate (Pi) is an essential component of all life forms. Land plants acquire Pi
from the soil through roots and associated symbioses, and it is then transported throughout …

Computational 'microscopy'refers to the use of computational resources to simulate the
dynamics of a molecular system. Tuned to cell membranes, this computational …

This paper reviews various enhanced conformational sampling methods and explicit/implicit
solvent/membrane models, as well as their recent applications to the exploration of the …

Citrate, α-ketoglutarate and succinate are TCA cycle intermediates that also play essential
roles in metabolic signaling and cellular regulation. These di-and tricarboxylates are …

The expansion of computational power, better parameterization of force fields, and the
development of novel algorithms to enhance the sampling of the free energy landscapes of …

Spinster (Spns) lipid transporters are critical for transporting sphingosine-1-phosphate (S1P)
across cellular membranes. In humans, Spns2 functions as the main S1P transporter in …

Simulations of membrane proteins have been rising in popularity in the past decade.
Advancements in technology and force fields made it possible to simulate behavior of …

Transporters shuttle molecules across cell membranes by alternating among distinct
conformational states. Fundamental questions remain about how transporters transition …