A solid-state electrolyte (SSE), which is a solid ionic conductor and electron-insulating material, known to play crucial role in adapting lithium metal anode high-capacity cathode battery. Among the various SSEs, single Li-ion has advantages terms of enhancing ion conductivity, eliminating interfacial side reactions, broadening electrochemical window. Covalent organic frameworks (COFs) are opt...

Solid-state electrolytes (SSEs) are key to the success and reliability of all-solid-state lithium batteries, potentially enabling improvements in terms safety energy density over state-of-the-art lithium-ion batteries. However, there several critical challenges their implementation, including interfacial instability stemming from dynamic interaction as-formed dendritic during cycling. For this ...

During CASP10 in summer 2012, we tested BCL::Fold for prediction of free modeling (FM) and template-based modeling (TBM) targets. BCL::Fold assembles the tertiary structure of a protein from predicted secondary structure elements (SSEs) omitting more flexible loop regions early on. This approach enables the sampling of conformational space for larger proteins with more complex topologies. In pr...

We propose new methods for finding similarities in protein structure databases. These methods extract feature vectors on triplets of SSEs (Secondary Structure Elements) of proteins. The feature vectors are then indexed using a multidimensional index structure. Our first technique considers the problem of finding proteins similar to a given query protein in a protein dataset. It quickly finds pr...

An ensemble of neural networks is known to be more robust and accurate than an individual network, however usually with linearly-increased cost in both training and testing. In this work, we propose a two-stage method to learn Sparse Structured Ensembles (SSEs) for neural networks. In the first stage, we run SG-MCMC with group sparse priors to draw an ensemble of samples from the posterior dist...

The assignment of secondary structure elements in proteins is a key step in the analysis of their structures and functions. We have developed an algorithm, SACF (secondary structure assignment based on Cα fragments), for secondary structure element (SSE) assignment based on the alignment of Cα backbone fragments with central poses derived by clustering known SSE fragments. The assignment algori...

Early theoretical work on disease invasion typically assumed large and well-mixed host populations. Many human and wildlife systems, however, have small groups with limited movement among groups. In these situations, the basic reproductive number, R0, is likely to be a poor predictor of a disease pandemic because it typically does not account for group structure and movement of individuals amon...

The beautiful structures of single- and multi-domain proteins are clearly ordered in some fashion but cannot be readily classified using group theory methods that successfully used to describe periodic crystals. For this reason, protein considered aperiodic, may have evolved way for functional purposes, especially instances require a combination softness rigidity within the same molecule. By an...