Evaluating protein force fields
New projects from the Voelz lab focus on assessing how well modern force fields can model proteins, the biological machines of the cell.
Read moreAuthor: Angela Bowman
Simulating apoE variants to understand their role in Alzheimer’s Disease
Contributed by Justin Miller, Bowman Lab Alzheimer’s disease (AD), a dementia characterized by loss of memory and cognitive abilities, afflicts over an estimated 44 million people worldwide. While recent clinical…
Read moreUpdate to points for incomplete WUs
Due to increasing problems with a small group of users intentionally causing assigned work units to fail we’ve eliminated points for incomplete work units. We’ve also imposed stricter requirements for bonus points. Neither…
Read moreUnderstanding the impact of the lipid bilayer on ion channel function
Contributed by Sergio Perez Conesa All our thoughts, movements, and heartbeats are governed by electrical signals in our bodies. These electrical signals are nothing but charged particles, called ions, crossing…
Read moreOverview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions
The prediction of acid dissociation constants (pK(a)) is a prerequisite for predicting many other properties of a small molecule, such as its protein-ligand binding affinity, distribution coefficient (log D), membrane permeability, and solubility. The prediction of each of these properties requires knowledge of the relevant protonation states and solution free energy penalties of each state. The SAMPL6 pK(a) Challenge was the first time that a separate challenge was conducted for evaluating…
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