Workshop 1: Modelling ADF software (Amsterdam Density Functional) as predictive tool for bioactive molecules and R/S chiral separation.

Pr. Lotfi Belkhiri

Head of Theoretical & Computational Research Group.

LPMS - Faculty of Sciences

Frères Mentouri University - Constantine 1 (UFMC)

Research Center on Pharmaceutical Sciences CRSP. (www.crsp.dz)

Chair of Algerian Theoretical Chemistry Network

https://sites.google.com/site/algeriantheochem/home

E- mail: lotfi.belkhiri@umc.edu.dz

Mob. +213 781 088 541

Abstract

Computational modeling is based on recognizing the relationship between a structure and its molecular properties. The increasing availability of fast computers and a wide variety of suitable chemical drawing and modeling programs at relatively low cost now allows access to computational chemistry from an advanced undergraduate level onwards.

This workshop aims to provide molecular modeling and computational techniques dealing with physicochemical and bioactivity properties as well as the reactivity using state-of-the-art quantum chemistry i.e. the powerful Density Functional Theory DFT.

Outline

I. Introduction and overview of the ADF Suite

  • Presentation of Graphical User Interface GUI of ADF software.

  • Getting started: building molecules, basic calculations, eg. geometry optimization of ethanol…

  • Advanced methods for including environmental effects e.g. solvation with COSMO (Continuum Screening Model) method.

  • Easy exercises from MOs, HOMO-LUMO, spin density... etc) with many spectroscopic properties: vibrational frequencies IR of ethane and UV-Vis spectrum of ethene

  • Conformers: The ADF-GUI can handle multiple molecules and can generate conformers. The refinement of conformers using different theoretical methods, and the calculation of properties like spectra (UV/Vis, IR, NMR, and others).

II. Application to pharma and life sciences

  • Vibrational Circular Dichroism (VCD) analysis tools: This tip will show how to calculate and analyze the VCD spectrum of a small molecule (Oxirane) using ADF and VCDtools. This predictive useful VCD tool for bioactive molecules and R/S chiral separation will focus on:

  • COSMO-RS & COSMO-SAC: solubilities, logP, pKa, VLE, etc. based on DFT + thermodynamics.