Free Energy Calculation: Current Paradigms and Applications for Drug Discovery

It is well known that protein conformation plays an important role in molecular recognition (especially for drug-target interactions), where induced-fit and conformation-selection are two main ways for drug-target recognition. However, traditional methods based on static crystallized protein structures may miss some conformational states (such as allosteric conformations) that are crucial for rational drug design. Alternatively, theoretical algorithms based on physical and chemical models, represented by molecular docking, molecular dynamics simulation, and binding free energy calculation, hold great promise for the future of drug design. Considering this, we are launching a Research Topic entitled "Free Energy Calculation: Current Paradigms and Applications for Drug Discovery" to promote the application of theoretical algorithms for drug design.

Despite being promising tools, many advanced free energy calculation algorithms have not yet been successfully used in the field of drug design. Thus, the present Research Topic aims to promote the use of these theoretical algorithms for rational drug design. We aim to collect papers from experts in the field of drug design, and both theoretical and experimental approaches are welcome.

Submissions covering the following topics are encouraged:

• Drug design/discovery based on various free energy calculation algorithms
• New/novel free energy algorithms development for drug design
• Drug-target mechanism analyses based on free energy calculation methods

Note: All works based on the combination of theoretical free energy analyses and experimental tests are welcome. The topic will not be limited to the themes above.