| University of Delaware | 238 Brown Lab | Newark, DE 19716 | <div class="ExternalClassC2574D879DF54AD68BF212D0377FDD75"><p style="text-align:justify;">​<strong>B.S., 1992, Drexel University; Ph.D., 1999, The Massachusetts Institute of Technology; Postdoctoral, 1999 – 2006, The Scripps Research Institute</strong></p></div> | <div class="ExternalClass6E487D4FC74D458D8CA16581AA1F3818"><p><a href="http://www.linkedin.com/in/sandeep-patel-3b3887b">http://www.linkedin.com/in/sandeep-patel-3b3887b</a></p></div> | <div class="ExternalClassA509EAD5858D4E4FACA1D82AF809687E"><h4>Computational Chemistry, Biophysics, and Engineering:</h4><p>A
molecular-level understanding of biologically and
environmentally-relevant processes is fundamental in order to manipulate
and modify such systems to present desired properties and behaviors.
Molecular modeling and computational chemistry methods, ranging from the
resolution of electrons (quantum chemistry) to classical particles
(classical/ Newtonian mechanics) to mescoscopic/ coarse-grained
entities, are applied in our lab to study a variety of biologically and
environmentally-inspired systems.</p><h4>Inorganic and Organic Solutes at Aqueous Liquid- Vapor Interfaces </h4><p>The
study of interfaces is important for understanding physicochemical
processes such ion transport across cellular membranes, catalysis, and
ozone depletion. Molecular dynamics simulations can provide an accurate
atomicallyresolved view of these processes, provided the force field
used is capable of describing the physics across such interfaces.
Therefore, development of accurate transferable models is important for
studying these systems.</p><h4>Protein-Ligand Binding</h4><p>Molecular
recognition processes are integral to biological function. It is this
interaction that is exploited in the development of novel
pharmaceuticals targeted to specific proteins of known structure and
relation to dysfunctional states. Complementing experimental approaches
to drug discovery and design, current state-of–the-art computational
methodologies strive to expedite the early discovery process by
screening for smallmolecules with high binding affinity, specificity,
and pharmacological properties. The fundamental quantity of interest is
the binding affinity (binding constant), and this is rigorously related
to the free energy change (with respect to some standard state)
associated with a binding reaction.</p><h4>Biological Membranes (Lipid Bilayers), Ion Channels, and Integral Membrane Proteins:</h4><p>Issues
related to ion conduction energetics and mechanisms in integral
membrane proteins will be targeted; integral membrane proteins are
classic, model systems for testing models capable of representing
physical systems in strongly anisotropic regions since an accurate
description of the process whereby an ion trans-locates from a bulk
aqueous environment (external to the cell) through the lipid-like
environment of the cell membrane to the cell interior is required to
connect atomistic-level information to macroscopic observables.</p></div> | <div class="ExternalClassB9682361CB42424FBA8FD3F9FC27BC60"><ul><li>J. E. Davis and S. Patel "Charge Equilibration Force Fields for Lipid Environments: Applications to Fully Hydrated DPPC Bilayers and DMPC-Embedded Gramicidin,"<em>A. Journal of Physical Chemistry B.</em></li><li>S.
Patel, Y. Zhong, B. A. Bauer and J. E. Davis "Interfacial Structure,
Thermodynamics, and Electrostatics of Aqueous Methanol Solutions via
Molecular Dynamics Simulations Using Charge Equilibration Models,"Â <em>J. Phys. Chem. B</em></li><li>Y.
Zhong and S. Patel "Electrostatic Polarization Effects and Hydrophobic
Hydration in Ethanol-Water Solutions from Molecular Dynamics
Simulations,"Â <em>Journal of Physical Chemistry B</em><strong>113(3)</strong></li><li>B.
A. Bauer, G. L. Warren and S. Patel "Incorporating Phase-Dependent
Polarizability in Nonadditive Electrostatic Models for Molecular
Dynamics Simulations of the Aqueous Liquid-Vapor Interface,"Â <em>J. Chem. Theory Comput.</em><strong>Â 5(2)</strong></li><li>J. E. Davis, O. Rahaman and S. Patel "Molecular Dynamics Simulations of a DMPC Bilayer Using Non-Additive Interaction Models,"Â <em>Biophysical Journal</em><strong>96(2)</strong></li></ul></div> | | | LinkedIn Profile | Current Research | Representative Publications | | | | sapatel@udel.edu | | Patel, Sandeep | (302) 831-1070 | (302) 831-6024 | <img alt="" src="/Images%20Bios/patel2017sm.png" width="162" style="BORDER:0px solid;" /> | Associate Professor | | | | | | | | http://sites.udel.edu/patelgroup/ | | | | | | | | |
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