Publications by authors named "Geraint L Thomas"
Article Synopsis
- Monte Carlo methods are crucial for studying protein folding but face inefficiencies at low temperatures due to complex energy landscapes.
- A new method called density guided importance sampling (DGIS) improves sampling efficiency by accurately guiding simulations toward under-sampled areas without needing parameter optimization.
- The DGIS method outperforms traditional Monte Carlo techniques in accuracy and efficiency while ensuring equilibrium is reached more effectively.
As molecules approach one another in aqueous solution, desolvation free energy barriers to association are encountered. Experiments suggest these (de)solvation effects contribute to the free energy barriers separating the folded and unfolded states of protein molecules. To explore their influence on the energy landscapes of protein folding reactions, we have incorporated desolvation barriers into a semi-realistic, off-lattice protein model that uses a simplified physico-chemical force-field determined solely by the sequence of amino acids.
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