The process of protein folding is obviously driven by forces exerted on the atoms of the
amino‐acid chain. These forces arise from interactions with other parts of the protein itself …

The α-synuclein is a major component of amyloid fibrils found in Lewy bodies, the
characteristic intracellular proteinaceous deposits which are pathological hallmarks of …

Molecular dynamics simulations are used to compare the forces and Gibbs free energies
associated with bringing small hydrophobic and hydrophilic solutes together in an aqueous …

The formation of a spanning two-dimensional hydrogen-bonded water network at the
surface of proteins via a percolation transition enables their biological function. We show in …

We report an experimental and theoretical study on type VIII β-turn using a designed peptide
of sequence GDNP. CD and NMR studies reveal that this peptide exists in equilibrium …

We have surveyed the bridging of pairs of main chain carbonyl oxygens by cations or by δ+
hydrogens within hydrogen bonding groups. A three to four residue motif, which we call the …

The conformational preferences of Leu-enkephalin (Leu-Enk) were explored by the
conformational search and density functional theory (DFT) calculations. By a combination of …

Pseudoscalar measures of electronic chirality for molecular systems are derived using the
spectral moment theory applied to the frequency-dependent rotational susceptibility. In this …

The conformational states of the zwitterionic form of the pentapeptide Met-enkephalin were
explored with the use of explicit solvent molecular dynamics (MD). The N and C termini are …

Conformational states and their interconversion pathways of the zwitterionic form of the
pentapeptide Met-enkephalin (MetEnk) are identified. An explicit solvent molecular …