In the field of molecular simulation for drug design, traditional molecular mechanic force
fields and quantum chemical theories have been instrumental but limited in terms of …

Membrane proteins have diverse functions within cells and are well-established drug
targets. The advances in membrane protein structural biology have revealed drug and lipid …

For an effective drug, strong binding to the target protein is a prerequisite, but it is not
enough. To produce a particular functional response, drugs need to either block the proteins' …

Over the years, the field of GPCR drug design has undergone a remarkable evolution,
fueled by advancements in science and technology. This evolution has given rise to a …

Introduction For rational drug design, it is crucial to understand the receptor-drug binding
processes and mechanisms. A new era for the use of computer simulations in predicting …

A structure-based drug design pipeline that considers both thermodynamic and kinetic
binding data of ligands against a receptor will enable the computational design of improved …

It has been challenging to determine how a ligand that binds to a receptor activates
downstream signaling pathways and to predict the strength of signaling. The challenge is …

G protein-coupled receptors (GPCRs) activate heterotrimeric G proteins by promoting
guanine nucleotide exchange. Here, we investigate the process of functional association …

A drug design pipeline that considers both thermodynamic and kinetic binding data of
ligands against a receptor will enable the computational design of improved drug molecules …

Vast Compound Databases. Digital Comprehensive Summaries of Uppsala Dissertations
from the Faculty of Science and Technology 2261. 68 pp. Uppsala: Acta Universitatis …