We use molecular dynamics (MD) simulations and related theoretical and computational methods to investigate the self-assembly, phase behavior and interaction networks of a range of soft-matter biological systems.
In MD simulations, a complex molecular assembly is modeled by a set of interacting particles, whose evolution in time and space is calculated by numerical integration of Newton’s second law. The method is rigorously based on the laws of statistical mechanics, and allows calculation of bulk thermodynamic properties while simultaneously providing atomic-scale resolution of molecular behavior that cannot directly be obtained from analytical measurements alone.
- Teresa’s Magic Mushrooms paper is outThe active ingredient of magic mushrooms partitions more in the lipid membrane, compared to serotonin, by means of a tertiary amine modification. Find it here:
- We are hiringWe are looking for a postdoc and a PhD student asap. Please write to Himanshu Khandelia: email@example.com
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We investigate the molecular basis of regulation, transport and neurological diseases in Ion Pumps. We work with the Na, K ATPase, the gastric H, K ATPase, and the novel and the unique KdpFABC channel-pump bacterial transport complex. Our simulations are in collaboration with leading experimental groups in Japan, USA, Australia and Europe.
Membrane Repair Mechanisms in Cancer Cells
Electromechanical Coupling in Lipid Membranes