The journal of physical chemistry. BHistory20th CenturyMolecular Dynamics SimulationProteinsSoftware
The Dawn of Alchemical Free-Energy Methods in Biomolecular Simulations.
Daniele Macuglia, Giovanni Ciccotti, Benoît Roux
Published: 202510.1021/acs.jpcb.5c04731
Abstract
From the onset of fundamental statistical mechanical constructs formulated in the late 19th century, alchemical free-energy methods slowly emerged and transitioned to become operational tools of biomolecular simulation applicable to a wide range of p…
Preview only. Read the full abstract at the source