In Silico Chemistry

The Application of Computers to the Solution of
Chemical Research and Development Problems
Molecular modeling is a field of study that involves using computer-based methods to simulate and predict the behavior of molecules. This can include simulating the physical, chemical, and biological properties of molecules, as well as their interactions with other molecules. Some of the key methods used in molecular modeling include molecular mechanics, molecular dynamics, and quantum chemistry calculations. These methods can help understand the properties of molecules and how they interact with each other, which can be useful for a wide range of applications.
Areas of Interest:
    Docking small molecules to proteins

    Protein-Protein Docking

    Experimental Designs and Chemometric Analysis

           Qualitative Structure Activity Relationships (QSAR)

           Qualitative Activity Property  Relationships (QSPR)

    Molecular Spectroscopy
In Memoriam
James W, King, Ph.D.
Under Development
Copyright © 2023 Stephen P. Molnar, Ph.D. All rights reserved.