We have investigated the structure and conformational dynamics of insulin dimer using a Markov state model (MSM) built from extensive unbiased atomistic molecular dynamics simulations and performed in
Ras proteins regulate signaling cascades crucial for cell proliferation and differentiation by switching between GTP- and GDP-bound conformations. Distinct Ras isoforms have unique physiological funct
This dataset contains molecular dynamics simulation inputs and trajectories for the wild-type (WT) trimeric 1Up Spike and the stabilized 2P mutant. It includes PDB and PSF structures, topology and for
The energy and enthalpy differences of alkane conformers in various temperature ranges have been the subject for both experimental and theoretical studies over the last few decades. It was shown previ
