The availability of P2X7 receptor structures with allosteric antagonists bound enables us to
predict specific interactions between receptor and antagonists at atomistic detail. In this …

Uncertainty quantification (UQ) is rapidly becoming a sine qua non for all forms of
computational science out of which actionable outcomes are anticipated. However, much of …

Protein-ligand binding underlies several biological processes, such as cellular signal
cascades, viral mechanisms of immune evasion, and protein synthesis. In this chapter we …

In recent years, it has become possible to calculate binding affinities of compounds bound to
proteins via rapid, accurate, precise and reproducible free energy calculations. This is …

An accurate prediction of the ligandreceptor binding free energies (ΔG) is a critical step in
the early stages of rational drug design. The Molecular Mechanics-Generalized Born …

Introduction: Oral candidiasis is an opportunistic fungal infection, often caused by Candida
albicans. One of the virulence factors of C. albicans is sterol 14a-demethylase or CYP51 …

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Introduction: Aging is an inevitable process that significantly impacts oral and dental health,
especially among individuals aged 65 and older. The protein p53 is thought to be involved …

Drug discovery is incredibly time-consuming and expensive, averaging over 10 years and
$985 million per drug. Calculating the binding affinity between a target protein and a ligand …