Free energy calculations represent the most accurate computational method available for predicting enzyme inhibitor binding affinities. Advances in computer pow
Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of probl
This book provides a complete snapshot of various experimental approaches to structure-based and ligand-based drug design and is illustrated with more than 200
Observing computational chemistry's proven value to the introduction of new medicines, this reference offers the techniques most frequently utilized by industry