Tutorial 1 - Lactic Acid

To get you started using PQSMOL and PQS , we will begin the tutorials with a simple example molecule - Lactic Acid.

Lactic acid, also known as milk acid or 2-hydroxypropanoic acid, is used in several biochemical processes in the human body. Its chemical formula is C₃H₆O₃. It is schematically shown in Figures and .

Image lactic
Lactic acid structure diagram

Image lactic-pqsview
Lactic acid structure

In this example we will:

build the molecule
perform an initial optimization, using the Sybyl5.2 force field
create a PQS input file
run a PQS calculation
examine the molecular orbitals and display the vibrational frequencies