Visualization tool for simulating ligand-receptor binding process

Karl Geppert; Binh Pham; R. Quinn

doi:10.1117/12.234676

Abstract

Ligand-receptor protein binding is an important process in drug design. This paper discusses the development of a visual tool for studying the binding of ligand-receptor pairs, to help in identifying active sites of the molecules. The tool can be used to explore many possible variations in binding pairs without doing expensive laboratory experiments. The traditional view of the binding process has been limited to a static lock and key model. It is now regarded that the ligand and receptor change dynamically during the interaction. Traditional experimental methods only determine the shape of static chemical structures. Our tool improves on the previous methods by dynamically simulating the entire binding process of isolated ligand-receptor pairs. The open design of our dynamic interaction model allows its extension with further constraints and heuristic rules. This is needed when the existing forces do not provide a sufficiently complete system description. For example, more detailed simulation constraints can increase the probability of convergence of a ligand-receptor pair. New constraints can limit the degree of freedom of rotation about bonds, to take into account molecular affinity. The intermolecular rules may be changed to include the effects of hydrogen bonding, and other forces.

Citation Download Citation

Karl Geppert, Karl Geppert, Binh Pham, Binh Pham, R. Quinn, R. Quinn, } "Visualization tool for simulating ligand-receptor binding process", Proc. SPIE 2656, Visual Data Exploration and Analysis III, (8 March 1996); doi: 10.1117/12.234676; https://doi.org/10.1117/12.234676

ACCESS THE FULL ARTICLE

PERSONAL SIGN IN
Full access may be available with your subscription

Email or Username Forgot your username?

Password Forgot your password?

Show

Remember Email/Username on this computer

Remember Password

No SPIE account? Create an account
or Institutional Sign In via Shibboleth

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available

Members: $14.40

Non-members: $18.00 ADD TO CART

Show All Keywords

Keywords/Phrases

Search In:

Publication Years