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Kavindri Ranasinghe on Muck Rack

Kavindri Ranasinghe

As seen in: BioRxiv
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Articles

Basic Stability Tests of Machine Learning Potentials for Molecular Simulations in Computational Drug Discovery

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By Kavindri Ranasinghe, Adam L. Baskerville, Gerhard König
| dx.doi.org
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AQuaRef: Machine learning accelerated quantum refinement of protein structures

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By Roman Zubatyuk, Malgorzata Biczysko, Nigel W. Moriarty, Kavindri Ranasinghe
| BioRxiv
Abstract Cryo-EM and X-ray crystallography provide crucial experimental data for obtaining atomic-detail models of biomacromolecules. Refining these models relies on library-based stereochemical restraints, which, in addition to being limited to known chemical entities, do not include meaningful noncovalent interactions relying solely on nonbonded repulsions. Quantum mechanical (QM) calculations could alleviate these issues but are too expensive for large molecules.
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