December 7th: 10:00 – 13:00
Illustrating the Drug Design Process
Goal: The aim of this workshop is to introduce attendees to commonly in silico drug design methods, such as molecular geometry optimization, pharmacophore modeling, protein-ligand docking simulations, homology modeling and virtual screnning. Freely available software and web servers are selected, which are easily implemented on Windows OS Computers.
The following free programs must be previously installed (On Windows OS):
- ArgusLab: http://www.arguslab.com/arguslab.com/ArgusLab.html
- ACD/ChemSketch: http://www.acdlabs.com/resources/freeware/chemsketch/
- Discover Studio Visualizer: http://accelrys.com/products/collaborative-science/biovia-discovery-studio/visualization-download.php
- 7-Zip: http://www.7-zip.org
- Java: https://www.java.com/es/download/
Instructor:
Dr. Ponciano García Gutiérrez
Departamento de Química, Universidad Autónoma Metropolitana – Iztapalapa
pgarcia@xanum.uam.mx
December 7th: 14:30 – 17:30
Molecular Simulations of Biological Systems
Goal: The purpose of the course is to present the basic elements of biological systems simulations. Attendees will be capable to build protein-ligand or protein-membrane systems to be simulated by molecular dynamics.
Content:
– Molecular Dynamics fundamental equations
– Building simulations of biological systems
– Free energy calculations
The following free programs must be previously installed (On GNU/Linux OS):
- Gromacs 5.1.1 o 5.1.2: http://www.gromacs.org/Downloads
- VMD: http://quimica1.izt.uam.mx/TallerDM/TDM2015/
- XMGrace: http://plasma-gate.weizmann.ac.il/Grace/
- Fortran compiler
Instructor:
Dra. Gloria Arlette Méndez Maldonado
Cátedra CONACyT, Facultad de Medicina, Universidad Autónoma de San Luis Potosí
arlette.mm@gmail.com
Come and join us on FaceBook.
