Gaussian accelerated molecular dynamics (GaMD) is a robust computational method for
simultaneous unconstrained enhanced sampling and free energy calculations of …

Biomolecular binding kinetics including the association (k on) and dissociation (k off) rates
are critical parameters for therapeutic design of small-molecule drugs, peptides, and …

Peptides mediate up to 40% of known protein–protein interactions in higher eukaryotes and
play an important role in cellular signaling. However, it is challenging to simulate both …

Biomolecular recognition such as binding of small molecules, nucleic acids, peptides and
proteins to their target receptors plays key roles in cellular function and has been targeted …

Biomolecular recognition including binding of small molecules, peptides and proteins to
their target receptors plays a key role in cellular function and has been targeted for …

This chapter summarizes recent methodological developments and application studies of
Gaussian accelerated molecular dynamics (GaMD) in drug discovery. GaMD is an …