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research.html
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<!DOCTYPE html>
<html lang="en">
<head>
<meta charset="utf-8">
<title>SCLab | Research</title>
<meta content="width=device-width, initial-scale=1.0" name="viewport">
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<h3 class="text-white display-3 mb-4">Research</h1>
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<li class="breadcrumb-item active text-white">Research</li>
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<h1 style="color:red">Under active development</h1>
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<h5 class="section-title px-3">Research</h5>
<h1 class="mb-4">Major Research Interests</h1>
<p class="mb-0">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.
</p>
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<h4 class="text-white mb-2">(Bio)molecular recognition and
signalling</h4>
<a href="#" class="btn-hover" data-bs-toggle="modal"
data-bs-target="#research1">Know More!<i
class="fa fa-arrow-right ms-2"></i></a>
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<img src="/static/img/research2.png" class="img-fluid w-100 rounded" alt="Image">
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<h4 class="text-white mb-2">Properties of interfacial and
confined water</h4>
<a href="#" class="btn-hover text-white">Know More!<i
class="fa fa-arrow-right ms-2"></i></a>
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<h5 class="text-white text-uppercase mb-2">Nucleation and growth in phase
transition</h5>
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class="fa fa-arrow-right ms-2"></i></a>
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<h5 class="text-white text-uppercase mb-2">Protein misfolding and
aggregation</h5>
<a href="http://dx.doi.org/10.1021/acs.biochem.6b01042"
class="btn-hover text-white">Know More! <i
class="fa fa-arrow-right ms-2"></i></a>
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<h5 class="text-white text-uppercase mb-2"> Machine Learning in molecular
dynamics</h5>
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<h5 class="text-white text-uppercase mb-2">De-NOVO Drug design and Property
prediction</h5>
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class="fa fa-arrow-right ms-2"></i></a>
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<h3 class="mb-4">(Bio)molecular recognition and
signalling</h3>
<p class="mb-4">(Bio)molecular recognition and signaling are essential processes where
proteins interact with specific molecules to
regulate cellular functions. Molecular dynamics (MD) simulations provide an
atomic-level, time-resolved view of these
interactions, revealing how proteins recognize and bind to their targets through
complementary shape, charge, and
hydrophobicity.
<br>
In signaling, MD simulations track how binding events trigger conformational changes
that propagate through the protein,
leading to a biological response. These simulations are invaluable for understanding the
dynamics of protein function,
aiding in drug design by revealing key interaction mechanisms and potential targets for
modulation.
</p>
<br>
Recent Publications:
<ul>
<li><a
href="https://pubs.acs.org/doi/10.1021/acs.jpcb.5b03449">https://pubs.acs.org/doi/10.1021/acs.jpcb.5b03449</a>
</li>
<li><a
href="https://pubs.acs.org/doi/10.1021/acs.jpcb.5b03449">https://pubs.acs.org/doi/10.1021/acs.jpcb.5b03449</a>
</li>
<li><a
href="https://pubs.acs.org/doi/10.1021/acs.jpcb.5b03449">https://pubs.acs.org/doi/10.1021/acs.jpcb.5b03449</a>
</li>
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