The performance of a protein depends on its correct folding to the final functional native
form. Hence, understanding the process of protein folding has remained an important field of …

Permeability (P m) across biological membranes is of fundamental importance and a key
factor in drug absorption, distribution, and development. Although the majority of drugs will …

We present a GPU implementation of the continuous constant pH molecular dynamics
(CpHMD) based on the most recent generalized Born implicit-solvent model in the pmemd …

Like temperature and pressure, solution pH is an important environmental variable in
biomolecular simulations. Virtually all proteins depend on pH to maintain their structure and …

Protein kinases are important cellular signaling molecules involved in cancer and a
multitude of other diseases. It is well-known that inactive kinases display a remarkable …

Arranging into well-organized fibrillar aggregate, commonly known as amyloid fibril is an
inherent property of any polypeptide chain. Amyloid fibrils are associated with a number of …

Proteins, edited by evolution, undergo and participate in various intra-and inter-molecular
phase transitions. Intramolecular phase transitions define the spontaneous folding of …

Abstract The pH‐Low Insertion Peptide (pHLIP) is a membrane‐active peptide that
spontaneously folds into a transmembrane α‐helix upon acidification. This activity enables …

Using a coarse-grained, Cα-model of BBL protein, a multicolor single-molecule Förster
resonance energy transfer (FRET) experiment is modeled. Three fluorophores are …

A key question in the application of the single-molecule Förster resonance energy transfer
(smFRET) technique to study protein folding is how the dyes affect the protein behavior …