This is the first CCPBioSim Special Seminar. Richard Henchman (University of Manchester) will be speaking about Entropy Analysis of Molecular Systems over Every Degree of Freedom.

Abstract: The stability and flexibility of biomolecules are inherent to their properties and function. Entropy is central to both these quantities, first because it is a key component of the free energy, which governs stability, and second because it expresses the probability distribution over all degrees of freedom in a single number. While there are methods to evaluate entropy for specific cases and while there are many partial measures of molecular
flexibility, a general way to evaluate the entropy and full probability distribution is lacking for systems of biomolecular interest. To address this, we present the Multiscale Cell Correlation (MCC) method [1-2] which calculates entropy in a multiscale fashion in terms of cells of correlated units. We apply it to two cases: host-guest complexes [3] and proteins [4]. Binding free energies in the recent SAMP8 Challenge give a 1 kcal mol−1 error, and protein entropies closely match values from normal mode analysis. MCC explains how entropy is distributed over all degrees of freedom in each system. For binding, as expected, the entropy loss of the binding guest is offset by the gain in the released water. In proteins, entropy in the polymer chain is found to be comparable to that within the residues, and the residue entropy is largely independent of solvent exposure due to a compensation between conformational and vibrational entropy.
[1] J. Higham, S. Chou, F. Gräter, R. H. Henchman, Mol. Phys., 2018, 116, 1965.
[2] H. S. Ali, J. Higham, R. H. Henchman, Entropy, 2020, 21, 750.
[3] H. S. Ali, A. Chakravorty, J. Kalayan, S. P. de Visser, R. H. Henchman, submitted.
[4] A. Chakravorty, J. Higham, R. H. Henchman, J. Chem. Inf. Model., 2020, 60, 5540.

The talk will last about 50 minutes and be followed by an opportunity for questions.

Venue

This event will be held as an online webinar. The link to join will be sent to registered participants. The lecture will be recorded, so if you are unable to attend you will be able to watch later (link here, no registration required for watching the recording).

Registration

Please register for this workshop on the event booking site (link here).

Registration Deadline: 2 February 2021.

Space Available - 500.

Fee - £0.