As molecular dynamics (MD) simulations continue to evolve into powerful computational
tools for studying complex biomolecular systems, the necessity of flexible and easy-to-use …

Emerging infectious diseases threaten human and wildlife populations. Altered ecological
interactions between mutualistic microbes and hosts can result in disease, but an …

Markov State Models (MSMs) provide an automated framework to investigate the dynamical
properties of high-dimensional molecular simulations. These models can provide a human-…

Disease has spurred declines in global amphibian populations. In particular, the fungal
pathogen Batrachochytrium dendrobatidis has decimated amphibian diversity in some areas …

MSMBuilder is a software package for building statistical models of high-dimensional time-series
data. It is designed with a particular focus on the analysis of atomistic simulations of …

The disease chytridiomycosis, which is caused by the chytrid fungus Batrachochytrium
dendrobatidis, is associated with recent declines in amphibian populations. Susceptibility to this …

The allure of a molecular dynamics simulation is that, given a sufficiently accurate force field,
it can provide an atomic-level view of many interesting phenomena in biology. However, …

Populations of native Panamanian golden frogs (Atelopus zeteki) have collapsed due to a
recent chytridiomycosis epidemic. Reintroduction efforts from captive assurance colonies are …

… CR Schwantes and RT McGibbon contributed equally to this work. … CR Schwantes, RT
McGibbon, VS Pande; Perspective: Markov models for long-timescale biomolecular dynamics. J. …

A series of cationic amphiphiles, each with an aromatic core, was prepared and investigated
for antimicrobial properties. The synthesized amphiphiles in this study are bicephalic (…