This paper reviews various enhanced conformational sampling methods and explicit/implicit
solvent/membrane models, as well as their recent applications to the exploration of the …

Although family BG protein-coupled receptors (GPCRs) contain only 15 members, they play
key roles in transmembrane signal transduction of hormones. Family B GPCRs are drug …

The calcitonin gene-related peptide (CGRP) family of G protein-coupled receptors (GPCRs)
is formed through the association of the calcitonin receptor-like receptor (CLR) and one of …

Molecular dynamics simulation has emerged as a powerful computational tool for studying
biomolecules as it can provide atomic insights into the conformational transitions involved in …

The large conformational flexibility of G protein-coupled receptors (GPCRs) has been a
puzzle in structural and pharmacological studies for the past few decades. Apart from …

Accelerated Molecular Dynamics (aMD) is a promising enhanced sampling method to
explore the conformational space of biomolecules. However, the large statistical noise in …

Calcitonin gene-related peptide (CGRP) or adrenomedullin (AM) receptors are heteromers
of the calcitonin receptor-like receptor (CLR), a class BG protein-coupled receptor, and one …

Covalent inhibitors have been a rapidly growing field in drug discovery due to their
therapeutic potential and unique advantages in cancer therapy. As opposed to noncovalent …

The molecular basis of receptor bias in G protein-coupled receptors (GPCRs) caused by
mutations that preferentially activate specific intracellular transducers over others remains …

Free energy landscapes (FELs) of proteins are indispensable for evaluating thermodynamic
properties. Molecular dynamics (MD) simulation is a computational method for calculating …