Benchmarking ensemble docking methods in D3R Grand Challenge 4
The discovery of new drugs is a time consuming and expensive process. Methods such as virtual screening, which can filter out ineffective compounds from drug...
The discovery of new drugs is a time consuming and expensive process. Methods such as virtual screening, which can filter out ineffective compounds from drug...
In the highly dynamic metabolic landscape of a neuron, mitochondrial membrane architectures can provide critical insight into the unique energy balance of th...
In order to advance the mission of in silico cell biology, modeling the interactions of large and complex biological systems becomes increasingly relevant. T...
Dendritic spines act as computational units and must adapt their responses according to their activation history. Calcium influx acts as the first signaling ...
Owing to recent developments in computational algorithms and architectures, it is now computationally tractable to explore biologically relevant, equilibrium...
Undergraduate biochemistry laboratory courses often do not provide students with an authentic research experience, particularly when the express purpose of t...
Predicting the rate of nonfacilitated permeation of solutes across lipid bilayers is important to drug design, toxicology, and signaling. These rates can be ...
Allosteric drug development holds promise for delivering medicines that are more selective and less toxic than those that target orthosteric sites. To date, ...
Prediction of passive permeation rates of solutes across lipid bilayers is important to drug design, toxicology, and other biological processes such as signa...
As biologists discover and learn to embrace the complexity of biological systems, computational data analysis and modeling have become critical for furtherin...
Efficient prediction and ranking of small molecule binders by their kinetic (kon and koff) and thermodynamic (ΔG) properties can be a valuable metric for dru...
CC chemokine receptor 2 (CCR2) is a part of the chemokine receptor family, an important class of therapeutic targets. These class A G-protein coupled recepto...
We introduce the Colored Abstract Simplicial Complex library (CASC): a new, modern, and header-only C++ library that provides a data structure to represent a...
Advances in imaging methods such as electron microscopy, tomography, and other modalities are enabling high-resolution reconstructions of cellular and organe...
Recent advances in electron microscopy have enabled the imaging of single cells in 3D at nanometer length scale resolutions. An uncharted frontier for in sil...
In this perspective, we examine three key aspects of an end-to-end pipeline for realistic cellular simulations: Reconstruction and segmentation of cellular s...
To advance the mission of in silico cell biology, modeling the interactions of large and complex biological systems becomes increasingly relevant. The combin...
The budding of membranes and curvature generation is common to many forms of trafficking in cells. Clathrin-mediated endocytosis, as a prototypical example o...