Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …

Alzheimer's Disease (AD) contributes to most cases of dementia. Its prominent
neuropathological features are the extracellular neuritic plaques and intercellular …

Recently,'tangible'virtual libraries have made billions of molecules readily available.
Prioritizing these molecules for synthesis and testing demands computational approaches …

Class A G-protein-coupled receptors (GPCRs) influence virtually every aspect of human
physiology. Understanding receptor activation mechanism is critical for discovering novel …

Two-thirds of human hormones and one-third of clinical drugs activate~ 350 G-protein-
coupled receptors (GPCR) belonging to four classes: A, B1, C and F. Whereas a model of …

G protein-coupled receptors (GPCRs) are the most common proteins targeted by approved
drugs. A complete mechanistic elucidation of large-scale conformational transitions …

Interaction fingerprints are vector representations that summarize the three-dimensional
nature of interactions in molecular complexes, typically formed between a protein and a …

G protein-coupled receptors (GPCRs) are the largest group of cell surface receptors in
humans that signal in response to diverse inputs and regulate a plethora of cellular …

Structures of 70 unique G protein-coupled receptors (GPCRs) have been determined, with
over 370 structures in total bound to different ligands and the receptors in various …

Computational prediction of protein structure has been pursued intensely for decades,
motivated largely by the goal of using structural models for drug discovery. Recently …