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
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
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 Collaborationsc/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:
SARS Coronavirus Research Updates
10-23-2020
Recent research and publications about SARS coronaviruses by our group.
Molecular Mechanisms of SARS Coronavirus Binding to hACE2
10-20-2020
The molecular level mechanisms of infection used by the coronaviruses SARS-CoV-1 and SARS-CoV-2 are being investigated.
New Building Blocks for Molecular Spintronics
06-12-2014
Spin-dependent conduction properties have been predicted for a new class of molecular clusters.
02-02-2012
Computation of intermolecular interaction energies with dispersion-corrected density functional theory
[ All News ]