The broad area of our research is computational molecular biophysics and theoretical physical chemistry. The primary goal is to employ state of the art computational methodologies primarily based on statistical mechanics to solve realistic problems in the interdisciplinary areas of chemistry, physics and biology. Overall, we take an approach of molecular thermodynamics to connect molecular interactions and dynamics to their function and properties. We work on a wide range of problems starting from small molecules (as small as water!) to large biomolecular assemblies and self-assembly of amphiphilic molecules.
A few specific topics of current research are:
(Bio)molecular recognition and signalling; Allostery: Recent examples: Paper 1, Paper 2
Role of water mediated interactions in biology and chemistry; Hydrophobic interactions; Self-assembly
Context dependent properties of interfacial and confined water: Recent examples: Paper 1, Paper 2
Nucleation and growth in the context of phase transition like phenomena; Gas hydrates: Recent examples: Paper 1, Paper 2
Acceleration of rare events using enhanced sampling methods
Free energy calculations
We are looking for bright and motivated students who are curious to unravel the mysteries of nature from a molecular point of view! Interest in physical chemistry, chemical physics, biophysics, statistical mechanics and programming are desirable.