Molecular recognition, which is the process of biological macromolecules interacting with
each other or various small molecules with a high specificity and affinity to form a specific …

Binding free energy calculations based on molecular simulations provide predicted affinities
for biomolecular complexes. These calculations begin with a detailed description of a …

Molecular dynamics (MD) and related methods are close to becoming routine computational
tools for drug discovery. Their main advantage is in explicitly treating structural flexibility and …

In the hit identification stage of drug discovery, a diverse chemical space needs to be
explored to identify initial hits. Contrary to empirical scoring functions, absolute protein …

Molecular dynamics simulations capture the behavior of biological macromolecules in full
atomic detail, but their computational demands, combined with the challenge of …

Virtual high throughput screening (vHTS) in drug discovery is a powerful approach to identify
hits: when applied successfully, it can be much faster and cheaper than experimental high …

Over the past 30 years, the application of carrierbased ion-selective electrodes (ISEs) has
evolved to a well-established routine analytical technique. The College of American …

I will review the applicationsof free energy calcu-lations employing molecular dynamics or
Monte Carlo methods to a variety of chemicaland biochemical phenomena. The focus is on …

Molecular dynamics simulations have been performed to compute the solvation free energy
and the octanol/water partition coefficients for a challenging set of selected organic …

As access to computational resources continues to increase, free-energy calculations have
emerged as a powerful tool that can play a predictive role in a wide range of research areas …