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Purdue Discovery Park

The Computational Biomolecular & Mesoscopic Physics (CBMP) group  and Purdue University's Discovery Park welcome collaboration towards the solution of multidisciplinary problems that require complementary, experimental and computational, approaches. The CBMP is able to deploy a broad range of theoretical and computational approaches to aid in atomistic and molecular level interpretation of experimental data. Laboratory methods that generate optical, thermodynamic and/or spectroscopic data can often be interpreted by detailed first-princile (ab-initio) computation that allows further understanding at the atomic and/or molecular levels. A variety of first-principle (ab-initio), molecular dynamics and stochastic computational methods can be used to study molecular, biomolecular and condensed matter systems.


Experimental Methods

ITC

SPR

Some methodologies of particular interest to the CBMP  group are isothermal titration calorimetry (ITC) and surface plasmon resonance (SPR). Instrumentation for both of these techniques is available at the Biophysical Analysis Lab of the Bindley center. ITC provides thermodynamic information about intermolecule interactions including their binding affinities and enthalpy changes. Whereas the raw data from ITC can be readily fitted to obtain the thermodynamic parameters, a complementary (molecular and microscopic) understanding of these parameters may be done via modern computational methods. Under favorable conditions, ab-initio and semiempirical calculations allow further interpretation of ITC data. Similarly, surface plasmon resonance (SPR) permits following, among many other systems, small molecule-nucleic acid interactions in real time. SPR can be used as a complement to calorimetric measurements.


Computational Methods

Computation


The CBMP group has particular interest in the following areas and encourages collaboration with Discovery Park researchers that pursue related topics:

Bindley Bioscience Center

Computational Studies in the Biochemical and Life Sciences:

  • Ab initio interpretation of isothermal titration calorimetry (ITC) and prediction of thermodynamic properties
  • Computational prediction of small molecule-DNA interactions
  • Molecular mechanisms of antibiotic resistance
  • Investigations of DNA repair and DNA repairing proteins
  • Molecular mechanisms of radioresistance by extremophilic bacteria 

Birck Nanotechnology Center

Computational Studies in Nanotechnology:

  • Molecular Magnets and Molecular-level Data Storage
  • Molecular Electronics & Spintronics
  • Magnetic and Energetic Materials 

Inquiries:

We welcome inquiries from Purdue faculty and students with interest in applying state-of-the-art computation for the interpretation of laboratory data. Please direct inquiries to:

Attn: Discovery Park Collaborations
c/o Prof. Jorge H. Rodriguez
Computational Biomolecular & Mesoscopic Physics Group  
Purdue University
West Lafayette, IN 47907


E-mail: bionanophys@purdue.edu


News About Our Research:

New Building Blocks for Molecular Spintronics

06-12-2014

Spin-dependent conduction properties have been predicted for a new class of molecular clusters.

The B3LYP-DD Methodology

02-02-2012

Computation of intermolecular interaction energies via Kohn-Sham density functional theory

Geometric Structure and 57Fe Mössbauer Parameters of Antiferromagnetic Reaction Intermediate of MMOH

11-21-2011

Prof. Rodriguez uses methods of computational quantum mechanics to investigate the biochemical function and structure of metal containing enzymes.

Spin-Orbit-Coupling Effects in (Bio)inorganic Complexes Studied with New Algorithm

07-28-2009

Our research group has implemented an accurate computational methodology for predicting the effects of spin-orbit coupling.

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