Accurate methods of computing the affinity of a small molecule with a protein are needed to
speed the discovery of new medications and biological probes. This paper reviews physics …

We review insights from computational studies of affinities of ligands binding to proteins. The
power of structural biology is in translating knowledge of protein structures into insights …

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 …

Molecular force fields have been approaching a generational transition over the past several
years, moving away from well-established and well-tuned, but intrinsically limited, fixed point …

Molecular dynamics simulations and isothermal titration calorimetry (ITC) experiments with
neutral guests illustrate that the release of high-energy water from the cavity of cucurbit [n] …

Multidrug-resistant tuberculosis (MDR-TB) is more prevalent today than at any other time in
human history. Bedaquiline (BDQ), a novel Mycobacterium-specific adenosine triphosphate …

An increasing number of studies have reported computations of the standard (absolute)
binding free energy of small ligands to proteins using molecular dynamics (MD) simulations …

The displacement of perturbed water upon binding is believed to play a critical role in the
thermodynamics of biomolecular recognition, but it is nontrivial to unambiguously define and …

Ligand/protein binding (LPB) is a major topic in medicine, chemistry and biology. Since the
advent of computers, many scientists have put efforts in developing theoretical models that …

An energy-saving system containing ion-exchange or nanoporous materials and carbonate
ions is proposed, which is capable of capturing CO 2 from ambient air simply by controlling …