Joseph J. Biernacki

Tennessee Tech University

Welcome to Computer Aided Molecular Design and Quantitative Structure-Activity Relationships

This blog is intended to introduce high-school or first year college students to concepts associated with Computer Aided Molecular Design (CAMD) and in particular the use of Quantitative Structure-Activity Relationships (QSAR).  Scientists and engineers are frequently searching for a substance that has a particular property or have a substance that they would like to know a certain property for.  Rather than make a measurement, often times, it might be enough to estimate the property using some form of mathematical model first or to attempt to predict the structure that would produce a desired property.  This approach is usually more cost effective than running experiments.  Once predictions have been made, experiments might be conducted to verify the validity of the projected behavior for targeted substances.  The QSAR is one CAMD strategy that enables this form of advanced computationally aided decision making.

Linear Relationships applet

Mass-Volume Relationships applet

Quantitative Structure Activity Relationships applet

Please visit the site frequently, since other model applets will be posted as they are developed and existing applets revised as we receive your input.

J. J. Biernacki, Professor, Department of Chemical Engineering, Tennessee Technological University, Cookeville, TN 38505

List of Contributors

Donald P. Visco Jr., PhD, Professor of Chemical Engineering, University of Akron

Benjamin Nation, Tennessee Technological University, Undergraduate Research Student

Ryan Pavlovsky, Tennessee Technological Univeristy, Undergraduate Research Student

Evangelynn Thurber, Cookeville High School, Tennessee Technological Univeristy, Research Experience for Teachers (RET) participant

About the Applets

The applets are Maple worksheets made web-accessible via MapleNet.  This process calls on Java, a programming language that enables you to talk to many web-based applications, including those using MapleNet.  You will need to have an updated version, at least Version 6 Update 20, to be sure that all of the applet features will work.  If you are using the Internet, you are likely already using Java, it’s free and easy ot access if you do not have it.  Go to the following website if you would like to or need to update your Java:

http://www.java.com/en/download/installed.jsp?detect=jre&try=1

 

Acknowledgements

This website and the associated applets were made possible by National Science foundation Grant Nos. 0928539 and 0908672.  Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.