Skip to content. | Skip to navigation

You are here: Home » Physics & Astronomy » Pressroom » Seminars » Thermodynamics of Biomolecular Ensembles: Understanding the Role of Water
Document Actions

Thermodynamics of Biomolecular Ensembles: Understanding the Role of Water

Thermodynamics of Biomolecular Ensembles: Understanding the Role of Water

Categories
When Mar 22, 2017
from 01:50 pm to 03:00 pm
Speaker David John Huggins
Speaker Information Medical Research Council New Investigator, University of Cambridge
Where 1311 HN
Add event to calendar vCal
iCal

ABSTRACT:

Water molecules are a key component of biomolecular systems, clustering at well-defined hydration sites and acting as ordered structural features at binding interfaces. Thus, the mediation of intermolecular interactions by water molecules has important consequences for processes such as molecular recognition and protein folding. Here we will demonstrate the utility of inhomogeneous fluid solvation theory (IFST) a statistical mechanical method that decomposes hydration free energies into contributions from different hydration sites. IFST accurately assesses the opposing thermodynamic contributions, quantifying the entropic gain for displacing highly-ordered water molecules and the energetic balance of breaking and forming hydrogen bonds. We will discuss applications of IFST to study water networks in three contexts: small-molecule hydration, protein structure, and drug-target ligandability prediction. It will be shown that calculating the thermodynamic properties of water molecules at binding interfaces can provide useful information for ligand design against novel drug targets and identify untapped potential in well-known drug targets.

« August 2017 »
August
MonTueWedThuFriSatSun
123456
78910111213
14151617181920
21222324252627
28293031
Go to full calendar…