Presentation is loading. Please wait.

Presentation is loading. Please wait.

? ? Why do molecules assemble the way they do? Polymorphism Different polymorphs  different properties Pharmaceuticals Hydrogen bonding Framework forming.

Published by Modified over 9 years ago

Similar presentations

Presentation on theme: "? ? Why do molecules assemble the way they do? Polymorphism Different polymorphs  different properties Pharmaceuticals Hydrogen bonding Framework forming."— Presentation transcript:

1 ? ? Why do molecules assemble the way they do? Polymorphism Different polymorphs  different properties Pharmaceuticals Hydrogen bonding Framework forming interactions Polar molecules Interesting electronic properties H-bonding less important Dipoles  charge-charge interactions Electrostatic potential maps

2 How is this study being carried out? 1. Generate list of polymorphic families with at least one polar polymorph Search CSD for ‘polymorphs’ (~3000 hits) Manually refine search to polymorphic families of interest (~600 hits) Each polymorphic family derives from one molecule (~120 hits) 2. Input results into Spartan Generate electrostatic potential map 3. Use this data with other software Crystallographic software Pattern recognition software

3 Problems and Solutions? Problems Manual Intervention Manual refining of CSD data Transfer of data between programs Data compatibility Using electrostatic potential data with other software Solutions Data translation software Convert output from one program to input for another Macro software Run several data sets through a series of programs

Download ppt "? ? Why do molecules assemble the way they do? Polymorphism Different polymorphs  different properties Pharmaceuticals Hydrogen bonding Framework forming."

Similar presentations

Todays Objective: BIO.3a Given information concerning the nature, composition, interactions, and chemical reactions of atoms, demonstrate an understanding.

Todays Objective: BIO.3a Given information concerning the nature, composition, interactions, and chemical reactions of atoms, demonstrate an understanding.
Aims Search for patterns in crystal structures of functionalised organic molecules Influence of electrostatic multi-polar interactions Part of overall.

Aims Search for patterns in crystal structures of functionalised organic molecules Influence of electrostatic multi-polar interactions Part of overall.
Www.ccdc.cam.ac.uk 1 Solid Form Control and Design through Structural Informatics Ghazala Sadiq Karachi, IYCr South Asia Summit Meeting, 2014.

1 Solid Form Control and Design through Structural Informatics Ghazala Sadiq Karachi, IYCr South Asia Summit Meeting, 2014.
Computer-Chemie-CentrumUniversität Erlangen-Nürnberg Virtual screening and modelling: must it be atoms? Tim Clark Computer-Chemie-Centrum Universität Erlangen-Nürnberg.

Computer-Chemie-CentrumUniversität Erlangen-Nürnberg Virtual screening and modelling: must it be atoms? Tim Clark Computer-Chemie-Centrum Universität Erlangen-Nürnberg.
Intermolecular Forces Chemistry Mrs. Coyle. Intermolecular Forces The forces with which molecules attract each other.

Intermolecular Forces Chemistry Mrs. Coyle. Intermolecular Forces The forces with which molecules attract each other.
STRUCTURE-PROPERTY RELATIONSHIPS IN CRYSTAL STRUCTURES OF MOLECULES WITH NON-CENTROSYMMETRIC POLYMORPHS Graham J. Tizzard,* Michael B. Hursthouse, Department.

STRUCTURE-PROPERTY RELATIONSHIPS IN CRYSTAL STRUCTURES OF MOLECULES WITH NON-CENTROSYMMETRIC POLYMORPHS Graham J. Tizzard,* Michael B. Hursthouse, Department.
1 Chapter 4 Compounds and Their Bonds 4.8 Attractive Forces in Compounds Copyright © 2009 by Pearson Education, Inc. °

1 Chapter 4 Compounds and Their Bonds 4.8 Attractive Forces in Compounds Copyright © 2009 by Pearson Education, Inc. °
Protein Primer. Outline n Protein representations n Structure of Proteins Structure of Proteins –Primary: amino acid sequence –Secondary:  -helices &

Protein Primer. Outline n Protein representations n Structure of Proteins Structure of Proteins –Primary: amino acid sequence –Secondary:  -helices &
Boiling Point of Molecules - How strong molecules are interacting with each other - The larger the dipole moment, the stronger the interaction ++ --

Boiling Point of Molecules - How strong molecules are interacting with each other - The larger the dipole moment, the stronger the interaction ++ --
Liquids and Solutions Ch. 14 and 15.

Liquids and Solutions Ch. 14 and 15.
X-Ray Crystallography Suzanna Ward PhD student Pharmaceutical Salt Selection Supervisor: Professor Mike Hursthouse Data-Learning-Prediction-Design.

X-Ray Crystallography Suzanna Ward PhD student Pharmaceutical Salt Selection Supervisor: Professor Mike Hursthouse Data-Learning-Prediction-Design.
STRUCTURE-PROPERTY RELATIONSHIPS IN CRYSTAL STRUCTURES OF MOLECULES WITH NON-CENTROSYMMETRIC POLYMORPHS Graham J. Tizzard,* Michael B. Hursthouse, Department.

STRUCTURE-PROPERTY RELATIONSHIPS IN CRYSTAL STRUCTURES OF MOLECULES WITH NON-CENTROSYMMETRIC POLYMORPHS Graham J. Tizzard,* Michael B. Hursthouse, Department.
Water and Its Importance. Water and Living Organisms Water is the most important compound in living organisms. It makes up 70 – 95% of most organisms.

Water and Its Importance. Water and Living Organisms Water is the most important compound in living organisms. It makes up 70 – 95% of most organisms.
Polar Covalent Bonds. Polar bond - A type of covalent bond between two atoms in which electrons are shared unequally, resulting in a bond in which one.

Polar Covalent Bonds. Polar bond - A type of covalent bond between two atoms in which electrons are shared unequally, resulting in a bond in which one.
Polarity of Bonds Molecular Polarity. Equal Pull on Electrons If there is no difference in the electronegativity of the atoms forming a covalent bond,

Polarity of Bonds Molecular Polarity. Equal Pull on Electrons If there is no difference in the electronegativity of the atoms forming a covalent bond,
Intermolecular Forces

Intermolecular Forces
Chapter 12 Protein Structure Basics. 20 naturally occurring amino acids Free amino group (-NH2) Free carboxyl group (-COOH) Both groups linked to a central.

Chapter 12 Protein Structure Basics. 20 naturally occurring amino acids Free amino group (-NH2) Free carboxyl group (-COOH) Both groups linked to a central.
The chemical context of life. Key concepts –Matter consists of chemical elements in pure form and in combinations called compounds –An element’s properties.

The chemical context of life. Key concepts –Matter consists of chemical elements in pure form and in combinations called compounds –An element’s properties.
Energy and the States Of Matter Forces between particles States of matter Changes in state.

Energy and the States Of Matter Forces between particles States of matter Changes in state.
BONDING Bond types bond energies

BONDING Bond types bond energies

Similar presentations

Ads by Google