QMrebind: Incorporating quantum mechanical force field reparameterization at the ligand binding site for improved drug-target kinetics through milestoning simulations
Understanding the interaction of ligands with biomolecules is an integral component of drug discovery and development. Challenges for computing thermodynamic and kinetic quantities for pharmaceutically relevant receptor-ligand complexes include the size and flexibility of the ligands, large-scale co...
| Main Authors: | , , |
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| Format: | Other/Unknown Material |
| Language: | unknown |
| Published: |
American Chemical Society (ACS)
2023
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| Online Access: | http://dx.doi.org/10.26434/chemrxiv-2023-s4n3r https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64d2d5bd69bfb8925a9adabf/original/q-mrebind-incorporating-quantum-mechanical-force-field-reparameterization-at-the-ligand-binding-site-for-improved-drug-target-kinetics-through-milestoning-simulations.pdf |