Bibliography

Gapsys-2020

Gapsys, V.; Pérez-Benito, L.; Aldeghi, M.; Seeliger, D.; van Vlijmen, H.; Tresadern, G.; de Groot, B.L.

Large Scale Relative Protein Ligand Binding Affinities Using Nonequilibrium Alchemy.

Chem. Sci. 2020, 11 (4), 1140–1152.

DOI: 10.1039/c9sc03754c

Jarzynski-1997a

Jarzynski, C.

Nonequilibrium Equality for Free Energy Differences.

Phys. Rev. Lett. 1997, 78 (14), 2690–2693.

DOI: 10.1103/PhysRevLett.78.2690

Jarzynski-1997b

Jarzynski, C.

Equilibrium Free-Energy Differences from Nonequilibrium Measurements: A Master-Equation Approach.

Phys. Rev. E 1997, 56 (5), 5018–5035.

DOI: 10.1103/physreve.56.5018

Liu-2013

Liu, S.; Wu, Y.; Lin, T.; Abel, R.; Redmann, J.P.; Summa, C.M.; Jaber, V.R.; Lim, N.M.; Mobley, D.L.

Lead Optimization Mapper: Automating Free Energy Calculations for Lead Optimization.

J. Comput.-Aided Mol. Des. 2013, 27 (9), 755–770.

DOI: 10.1007/s10822-013-9678-y

Xu-2019

Xu, H.

Optimal Measurement Network of Pairwise Differences.

J. Chem. Inf. Model. 2019, 59 (11), 4720–4728.

DOI: 10.1021/acs.jcim.9b00528