The relative stability of different phases, or their mixtures at finite temperatures, can be estimated by comparing their Gibbs free energies. In the case of disordered phases, such as solid solutions, the primary contribution to the free energy comes from configurational entropy, which arises from the number of ways atoms can be arranged in the system. However, other contributions, such as...
Understanding the self-assembly and binding dynamics of organic molecules on ionic substrates is critical for advancing molecular nanotechnology. General-purpose molecular dynamics codes (such as LAMMPS[1], AMBER[2] or GROMACS[3]) are written and optimized in order to efficiently simulate large systems (e.g. millions of particles and more) via parallelisms such as spatial domain...
Can larger peptides be described just knowing their smaller constituents? Concretely: can we infer the potential energy surface (PES) of a 20-peptide just from the PESs of single amino acids and dipeptides? To answer these long-standing questions,[1] we trained equivariant neural network potentials[2] on oligopeptides of varying sizes (1-3; taken from PeptideCS[3] and P-CONF_1.6M[4] datasets)...
