We describe our drug discovery projects that combine experimental and simulation methods to develop novel medicines for diseases with targets that are currently considered challenging. Our physics-bases platform accurately treats the underlying physics of molecular recognition (i.e. protein dynamics, water thermodynamics, and quantum mechanical effects) and integrates with experimental techniques such as X-ray crystallography, NMR, ITC, and second harmonic generation.

Coupling biophysical approaches with molecular simulations to optimize compounds for challenging disease targets

256th National Meeting (2018)

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