Lecture 06, concept 22: Binding free energy - the free energy cycle & DDG values
Lecture 06, concept 21: Calculating binding free energy - alchemical transformation
Lecture 13, concept 01: Free energy calculation provides good relative binding free energies
Lecture 06, concept 20: Potential of mean force - free energy along a reaction coordinate
Lecture 05, concept 22: Beta sheet stability and initiation barrier
Lecture 06, concept 02: Molecular dynamics as prediction of motion - challenges
Alchemical Transformations (introduction) | Free energy estimates | Molecular Dynamics MD
Lecture 06, concept 01: From static structures to simulations
Lecture 03, concept 06: Entropy and free energy - accounting for multiplicity/volume
Lecture 04, concept 02: Calculating free energies from experiments
Lecture 06, concept 23: Common simulation & visualisation tools
David Minh - Binding pose prediction using absolute binding free energy calculations
Alchemical free energy calculations using pmx
Tema K: Free Energy Perturbation
V. Durmaz (ZIB): ZIBaffinity – estimation of biological protein-ligand binding energies
Lecture 06, concept 03_: Molecular dynamics as sampling is a more sound approach
Qgui: Free energy calculations and EVB simulations
Hannah Baumann: Breaking free from ligand similarity restrictions in binding free energy calculation
Active Learning for Absolute Binding Free Energy Calculations in Drug Discovery; Steven Jerome
Applications of alchemical free energy calculations تطبيقات حسابات الطاقة من المواد الكيميائية
