Due to the success of the First Small-molecules Indaba,
second Indaba is being planned for August
Small Molecules Indaba
An international workshop organized by the South African Crystallographic
Society in collaboration with the Small Molecules Commission of the
International Union of Crystallography.
Indaba is an African term to describe a meeting to analyze a difficult
problem from all angles
Fundamental Principles of Molecular Modeling
Small-molecule crystallography and molecular mechanics are the
appropriate techniques for the study of molecular shapes, whereas
electron-density and quantum-mechanical modeling provide the link with
material properties. This is not an historical accident, but a dictum of
basic theory. Molecules, as entities with both classical and non-classical
character, exist at the quantum limit. The workshop is aimed at discourse
around this very subtle issue, in an effort to analyze questions related to
the reality of molecules, an understanding of their electronic properties,
and the effects of a chemical or crystal environment. The main theme of the
workshop will be the relationship between experimental observations and
theoretical interpretation. Hands-on demonstration of important molecular
modeling and graphics packages and on-line use of the Cambridge Structural
Database will be a special feature.
Each of the invited lecturers will address a different aspect around the
theme of molecular modeling, starting with a critical overview of the
assumptions common amongst structural chemists. Closely related to this is
the question of available structural information and how it provides a basis
for molecular modeling. The central question is how the concept of
molecular shape, familiar from crystal studies, relates to other states of
aggregation, and to isolated molecules. The adequacy of chemical bonding
and electron models, the modeling of spectroscopic properties, packing
phenomena and the effect of the environment will be discussed.
The talks given by these invited speakers were both inspiring and of
particularly high quality. We feel they set the standard to be used for any
F H Allen, Cambridge Crystallographic Data Centre, United
Knowledge Acquisition from Crystallographic Data: Applications in
Structural Chemistry, Crystal Engineering and Rational Drug Design.
A Amann, ETH, Switzerland:
Spectroscopy of Single Molecules: A Challenge to the Formalism of Quantum
I Bernal, University of Houston, United States of America:
Models of Packing Phenomena observed in Enantiomorphic Crystals obtained by
J C A Boeyens, University of the Witwatersrand, South
Effect of the Environment on Chemical Interaction.
P Comba, University of Heidelberg, Germany:
Modeling of Structural and Spectroscopic Properties of Transition-metal
G Gilli, University of Ferrara, Italy:
Hydrogen-bonding models: Their Relevance to Molecular Modeling.
T Koritsanszky, Free University of Berlin, Germany:
Electronic Molecular Properties from X-ray Diffraction Data.
J F Ogilvie, Academia Sinica, Taiwan:
New Models in Chemical Bonding: Extramechanical Effects and Molecular
E Osawa, Toyohashi University of Technology, Japan:
Prediction of Conformational Preference of Large Congested Molecules.
B T Sutcliffe, University of York, United Kingdom:
The Conference in August 1995 was held in one of the most famous national
parks in the world and the oldest one in Africa, the
Kruger National Park.
One of the Park's main objectives is to maintain the ecosystem in its
natural state and to offer the visitor an unrivaled experience of
While offering excellent
accommodation facilities, the Park has retained a
genuine African atmosphere - to the delight of the scores of visitors to the
New South Africa.
The Climate is subtropical, with days normally sunny, warm and clear.
During August, just before the onset of the warm African summer, the
temperatures are moderate and pleasant. In this regard the South African
author and nature lover, C Louis Leipoldt, wrote: "The ideal time to visit
the Bushveld is in winter, from May to November. Then the climate is
charmingly even: its mornings, when the sun tinges the tops of the bush, are
delightfully crisp and cool; its noon is pleasantly but not relaxingly warm;
its afternoons and evenings, stained by an all-too-brief afterglow with
amazingly vivid colouring, are as mild and beautiful as a summer's night in
Excursions into the Park gave both delegates and accompanying persons
many opportunities to view the
unparalleled diversity of wildlife, including antelope, buffalo, elephant,
lion, leopard, cheetah, wild dog, hyena, jackal, black and white rhinoceros,
an exceptional variety of bird species and numerous other wild creatures.
Skukuza is the Kruger Park's main camp. Dress code: Casual.
If you would like to see some photographs taken at Indaba I,
please look at the Pictures page.
If you would like more information on the Small-molecules Indaba II,
please look at the Indaba II page.
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