(Bio)molecular recognition and signalling

(Bio)molecular recognition and signaling are essential processes where proteins interact with specific molecules to regulate cellular functions. Molecular dynamics (MD) simulations provide an atomic-level, time-resolved view of these interactions, revealing how proteins recognize and bind to their targets through complementary shape, charge, and hydrophobicity.
In signaling, MD simulations track how binding events trigger conformational changes that propagate through the protein, leading to a biological response. These simulations are invaluable for understanding the dynamics of protein function, aiding in drug design by revealing key interaction mechanisms and potential targets for modulation.

• https://pubs.acs.org/doi/10.1021/acs.jpcb.5b03449
• https://pubs.acs.org/doi/10.1021/acs.jpcb.5b03449
• https://pubs.acs.org/doi/10.1021/acs.jpcb.5b03449