The goal of multiscale modeling in biology is to use structurally based physico-chemical
models to integrate across temporal and spatial scales of biology and thereby improve …

We review current advances in experimental as well as computational modeling and
simulation approaches to structural systems biology, whose overall aim is to build …

Classical molecular dynamics (MD) simulations based on atomic models play an
increasingly important role in a wide range of applications in physics, biology, and …

Human physiological functions are regulated across many orders of magnitude in space and
time. Integrating the information and dynamics from one scale to another is critical for the …

Efficient and accurate mapping of transition pathways is a challenging problem in allosteric
proteins. We propose here a to our knowledge new methodology called collective molecular …

Recent advances in experimentation and computation have allowed us to build multiscale
models of unprecedented scale. Quantitative Systems Pharmacology (QSP) models are …

Computational models of signal transduction face challenges of scale below the resolution
of a single cell. Here, we organize these challenges around three key interfaces for …

Drug action is inherently multiscale: it connects molecular interactions to emergent
properties at cellular and larger scales. Simulation techniques at each of these different …

Mechanistic understanding of multi-scale biological processes, such as cell proliferation in a
changing biological tissue, is readily facilitated by computational models. While tools exist to …

Ligand-induced protein allostery plays a central role in modulating cellular signalling
pathways. Here using the conserved cyclic nucleotide-binding domain of protein kinase A's …