https://shabirahmad427.github.io/skaf-lab/tag/proteins/ProteinsHugo Blox Builder (https://hugoblox.com)en-usMon, 01 Jan 2024 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/media/icon_hu_16e4322de0c64ea4.pnghttps://shabirahmad427.github.io/skaf-lab/tag/proteins/https://shabirahmad427.github.io/skaf-lab/project/proteins/Mon, 01 Jan 2024 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/project/proteins/<p>We investigate the <strong>structure, dynamics, and function of proteins and enzymes</strong> using a suite of computational approaches. Our goal is to understand how molecular architecture encodes biological function.</p> <h2 id="topics">Topics</h2> <ul> <li>Conformational dynamics and allostery in proteins</li> <li>Enzyme catalytic mechanisms (serine proteases, hydrolases, oxidoreductases)</li> <li>Protein–ligand binding and drug discovery applications</li> <li>Effect of mutations on protein stability and function</li> <li>Intrinsically disordered proteins</li> </ul> <h2 id="approaches">Approaches</h2> <ul> <li>All-atom and coarse-grained MD simulations</li> <li>Umbrella sampling and metadynamics for free energy profiles</li> <li>Normal mode analysis</li> <li>Network-based analysis of protein dynamics</li> </ul>