A formally exact method for high-throughput absolute binding-free-energy calculations
Hengwei Bian, Xueguang Shao, Christophe Chipot, Wensheng Cai, Haohao Fu
Topics & Concepts
Decoupling (probability)Force field (fiction)ChemistryComputer scienceEfficient energy useThroughputLigand (biochemistry)Energy (signal processing)Approximation errorBiological systemAlgorithmPhysicsEngineeringQuantum mechanicsWirelessElectrical engineeringTelecommunicationsReceptorArtificial intelligenceBiochemistryControl engineeringBiologyProtein Structure and DynamicsMass Spectrometry Techniques and ApplicationsRNA and protein synthesis mechanisms