Fifth International Conference on Vibrational Optical Activity - VOA-5

September 11-16, 2016 - University of Antwerp - Belgium

Chiral, enantiopure compounds play an increasingly important role in modern society, as many pharmaceutical compounds, e.g. active compounds, mimics and biologics, are chiral. In modern regulatory work, the absolute configuration of such compounds must be accessed, as must the stability and structural integrity of biologics and generics of these. Therefore, techniques suitable for accurate absolute configuration assignment and detailed structural analysis are in high demand in research and industry.

The VOA conference series aimed to present the cutting edge in research and development in the field of vibrational optical activity and beyond, highlighting developments in chiroptical spectroscopy, experimentally as well as theoretically, bringing together the leading scientists in the field for stimulating presentations and discussions of the newest trends and applications of this diverse group of techniques.

Topics

  • Infrared absorption and vibrational circular dichroism

  • Raman and Raman optical activity

  • UV-Vis absorption and electronic circular dichroism

  • Theoretical chiroptical studies

  • Complementary techniques

Plenary Speakers

Speakers

  • Dr. Sérgio Domingos
    Max-Planck-Institute for the Structure and Dynamics of Matter, Hamburg, Germany

  • Dr. João M. Batista Jr.
    Federal University of Sao Carlos, Sao Carlos, Brazil

  • Dr. habil. Agnieszka Kaczor
    Jagiellonian University, Krakow, Poland

  • Prof. dr. Vincent Liégeois
    University of Namur, Namur, Belgium

  • Dr. Christian Merten
    Ruhr-University Bochum, Bochum, Germany

Invited Speakers

  • Prof. Petr Bouř
    Institute of Organic Chemistry and Biochemistry, Prague, Czech Republic

  • Prof. Masashi Unno
    Saga University, Saga, Japan

  • Prof. Vladimír Setnička
    UCT Prague, Prague, Czech Republic

  • Dr. Maurice Janssen
    MassSpecpecD, Enschede, The Netherlands

  • Prof. Yunjie Xu
    University of Alberta, Edmonton, Canada

  • Prof. Krishnan Raghavachari
    Indiana University, Bloomington, United States of America

  • Prof. Thomas Bürgi
    University of Geneva, Geneva, Switzerland

  • Dr. Patric Oulevey
    University of Geneva, Geneva, Switzerland

  • Dr. Aude Bouchet
    Tokyo Institute of Technology, Tokyo, Japan

  • Prof. Daniel Sebastiani
    Martin-Luther-Universität Halle-Wittenberg, Halle, Germany

Programme

The 5th International Conference on Vibrational Optical Activity took place from September 11 to September 16, 2016.

Sunday, September 11 2016

16:00 - 19:00 Registration
19:00 - 21:00 Welcome Drink

Monday, September 12 2016

08:00 - 08:30 Registration
08:30 - 09:00 Opening Ceremony
Session chair: Christian Johannessen
09:00 - 10:30 Plenary Presentation
Session chair: Laurence Nafie
  Agnieszka Kaczor
Aggregation-Induced Resonance Raman Optical Activity (AIRROA):
a New Mechanism of Chirality Enhancement
  Invited Presentation
  Masashi Unno
Raman Optical Activity of Photoreceptor Proteins under
Pre-resonance and Resonance Conditions
10:30 - 11:00 Morning Coffee Break
11:00 - 12:20 Invited Presentation
Session chair: Wouter Herrebout
  Patric Oulevey
VOA at the University of Geneva
  Oral Presentations
  Tomotsumi Fujisawa
Chromophore conformation in active site of orange carotenoid
protein from Raman optical activity
  Valery Andrushchenko
VOA and Chirality Transfer in Eu3+-DNA Systems
12:20 - 13:50 Lunch
13.50 - 15:30 Oral Presentations
Session chair: Ewan Blanch
  Steffen Lüdeke
Polysaccharide structure in the gel phase:
A Raman optical activity study
  Magdalena Pecul-Kudelska
Chirality of excited state: spin-allowed and spin-forbidden
circularly polarized luminescence
  James Cheeseman
Calculation of resonance vibrational Raman optical activity spectra
  Laurence A. Nafie
Vibrational Circular Dichroism in Protein Amyloid Fibrils
  Sergio Abbate
Ettore Castiglioni, in memoriam
15:30 - 16:00 Afternoon Coffee Break
16:00 - 17:00 Philip J. Stephens Award Address
Session chair: Timothy Keiderling
  Josef Kápitan
Raman Optical Activity in the Ultraviolet Spectral Region

Tuesday, September 13 2016

09:00 - 10:30 Plenary Presentation
Session chair: Chiara Cappelli
  Vincent Liégeois
Unraveling the Raman optical activity signatures
  Invited Presentation
  Petr Bouř
Advanced applications of Raman optical activity spectrometer
10:30 - 11:00 Morning Coffee Break
11:00 - 12:20 Invited Presentation
Session chair: Benoît Champagne
  Daniel Sebastiani
Vibrational Circular Dichroism in the Condensed Phase
from First Principles
  Oral Presentations
  Chiara Cappelli
New Frontiers in the Simulation of Chiroptical Spectra:
Strongly Interacting Environments and Resonance Effects
  Paul Nicu
The generalized coupled oscillator VCD mechanism and
its implications for the interpretation of VCD spectra
12:20 - 13:50 Lunch
13.50 - 15:30 Young Researchers Presentations
Session chair: Magdalena Pecul-Kudelska
  Mark Koenis
VCDtools: a user-friendly program for analysing VCD spectra
  Jonathan Lam
Towards a VCD-based Chirality Prediction Method
  Jakub Jungwirth
Dependence of Dialanine Conformation on pH:
Experimental and Computational Study
  Carl Mensch
Ramachandran mapping of peptide conformation
using a large database of calculated Raman optical activity spectra
  Jiri Kessler
Interpretation of Raman Optical Activity of Globular Proteins
15:30 - 16:00 Afternoon Coffee Break
16:00 - 18:00 Poster Session

Wednesday, September 14 2016

09:00 - 10:30 Plenary Presentation
Session chair: Malgorzata Baranska
  Sérgio Domingos
Chiral analysis using broadband rotational spectroscopy
  Invited Presentation
  Aude Bouchet
Chirality recognition in positively charged glutamic acid clusters
investigated by gas phase vibrational spectroscopy
10:30 - 11:00 Morning Coffee Break
11:00 - 12:20 Invited Presentation
Session chair: Prasad Polavarapu
  Frans Snik
A polarized view of extraterrestrial life
  Oral Presentations
  Francisco Javier Ramirez
Chiroptical Spectroscopy of C3 Molecules
  Ana Petrovic
Absolute Configuration Elucidation of
Sulfone-bridged Heterohelicene via Chiroptical Spectroscopy
12:20 - 13:45 Lunch
13.45 - 17:00 Conference Excursion

Thursday, September 15 2016

09:00 - 10:30 Plenary Presentation
Session chair: Yunjie Xu
  Christian Merten
The α-phenyl ethyl motif: An inspiration for chiroptical studies
  Invited Presentation
  Thomas Bürgi
Vibrational optical activity of nanoscale objects
10:30 - 11:00 Morning Coffee Break
11:00 - 12:20 Invited Presentation
Session chair: James Cheeseman
  Krishnan Raghavachari
Development and Application of Fragment-Based Methods
for Evaluating Chiroptical Spectra of Large Molecules
  Oral Presentations
  Sergio Abbate
Vibrational excitons once again: is there anything new?
  Prasad Polavarapu
CDSpecTech: A single software suite for all of your chiroptical
spectroscopic analyses needs
12:20 - 13:50 Lunch
13.50 - 15:30 Young Researchers Presentations
Session chair: Rina Dukor
  Saeideh Ostovar Pour
Through-Space Transfer of Chiral Information Mediated by a
Plasmonic Nanomaterial
  Jonathan Bogaerts
Studying the Influence of Glycosylation on Protein Structure by
means of Raman Optical Activity and Electronic Circular Dichroism
  Monika Krupova
Tracking of Biomolecular Folding by Chiral Spectroscopic Methods
  Evelien Van de Vondel
Influence of environmental changes on the structural properties
of α-synuclein
  Julian Haas
VCD-Based Assignment of the Absolute Configuration
of Synthetic Triketides
15:30 - 15:55 Afternoon Coffee Break
15:55 - 16:10 Conference Group Photo
16:10 - 18:00 Poster Session
19:30 - 00:00 Conference Dinner

Friday, September 16 2016

09:00 - 10:30 Plenary Presentation
Session chair: Patrick Bultinck
  João M. Batista Jr.
Tackling structural tricks from nature using vibrational optical activity
  Invited Presentation
  Yunjie Xu
Solvation of chiral molecules: new insights from the conformer specific
gas phase spectroscopy and vibrational optical activity spectroscopy
10:30 - 11:00 Morning Coffee Break
11:00 - 12:20 Invited Presentation
Session chair: Laurence Barron
  Vladimír Setnička
Chiroptical spectroscopy of biofluids:
Molecular basis of health and disease
  Oral Presentations
  Ewan Blanch
ROA Spectra from Carbohydrates in Solvated Environments:
Experiment and Computational Modelling
  Tim Keiderling
Modeling effects of side chains on peptide IR, VCD and Raman:
Trpzip2 example results
12:20 - 12:40 Closing Ceremony
12:40 - 13:50 Lunch

Official VOA-5 Group Photograph

VOA-5 Group Picture

Photo by Yannick Geboes

Philip J. Stephens Award

The International Steering Committee of the Vibrational Optical Activity (VOA) conference was pleased to announce its selection of the best paper in the field over the past two years as the recipient of the first Philip J. Stephens Award.

The awardees are:

Josef Kapitan, Lutz Hecht and Laurence Barron
University of Glasgow

For their paper: A novel Raman optical activity instrument operating in the deep ultraviolet spectral region, Journal of Raman Spectroscopy (2015), 46(4), 392-399; free general access to the full article (Click "Get PDF") courtesy of Wiley

Background on the Philip J. Stephens Award

The Philip J. Stephens Award was established in 2014 by the International Steering Committee of the conference series on Vibrational Optical Activity (VOA) at the VOA-4 meeting in Baoding, China. The award will be presented for the first time at the VOA-5 conference in Antwerp, Belgium in September 2016 and honors Philip J. Stephens as a leading founder of the VOA field with particular influence on vibrational circular dichroism (VCD) measurement and theory, who sadly declined and passed away at the height of his of scientific career as VCD, and its companion technique Raman optical activity (ROA), were gaining substantially greater world-wide awareness and application.

In order to distinguish this award from those in more established fields, and to place greater emphasis on encouraging the creative development of VOA as field, the award will be presented at each VOA conference to the authors of the paper judged to be most deserving that was published in the two calendar years prior to the conference.

The designated author of the paper will present the Philip J. Stephens Award Address at the VOA conference and receive support for travel and accommodation expenses. All authors of the award paper will receive a framed certificate commemorating the award. The International Steering Committee will consider all papers published on VCD and ROA in the designated two years prior to each VOA conference, without any nomination process, and vote for an award selection.

Philip John Stephens


Photo by Alexandra Bissonnette, courtesy of USC Dornsife.

Philip John Stephens was born on 9 October 1940 near Birmingham, England and died on 31 July 2012 in Los Angeles, California where he had been Professor of Chemistry and faculty member at the University of Southern California starting in 1967. Philip’s research interests spanned two fields, magnetic circular dichroism (MCD) centered primarily on transition metal complexes and their electronic transitions and vibrational circular dichroism (VCD) for infrared vibrational transitions. He developed the fundamental equations for MCD as part of his D.Phil. at Oxford University in 1964 studying with Professor A.D. Buckingham, and his research utilizing MCD, particularly for metalloproteins, continued throughout his career.

His contributions to VCD started in 1975 with the confirmation of the then very recent discovery of VCD in a chiral organic molecule by the groups of George Holzwarth and Albert Moscowitz at the Universities of Chicago and Minnesota. Due to the superiority of the Stephens VCD spectrometer, the first full paper on VCD covering a wide variety of chiral molecules was published in 1976 by Larry Nafie, Tim Keiderling and Philip.

The most significant of Philip’s contributions during this period of development was the magnetic field perturbation (MFP) theory for calculating VCD spectra and by comparison to experimental results determining absolute configuration. These methods were subsequently enhanced, particularly with density functional methods, and implemented in the commercially available Gaussian series of programs, that are broadly used today for calculation of VCD spectra. In his final years, Philip pioneered the combined use of VCD, optical rotation and electronic CD for the determination of absolute configuration of wide classes of chiral molecules including natural products.

Many of us will long remember with deep appreciation Philip’s many lucid lectures on the theory, measurement and application of chiroptical spectroscopy.

For those interested in learning more about Philip Stephens, a superb biographical memoir has been written by colleagues Andrew J. Thompson and Laurence D. Barron for the Royal Society a year after Philip’s passing.

“Philip John Stephens. 9 October 1940 − 31 July 2012”, Biogr. Mems Fell. R. Soc. 2013 59, 359-382.

On a more technical level a special issue of Theoretical Chemistry Accounts, Volume 119, January 2008, was a Festschrift in Honor of Philip J. Stephens on the occasion of his 65th birthday, which includes a biographical introduction by former graduate student Gerald M. Jensen and former postdoctoral associate Karl J. Jalkanen, and a detailed Scientific Memoir written by Philip himself covering his entire career and all publications and submitted manuscripts up to the time of the memoir.

Theoretical Chemistry Accounts, P.J. Stephens Honorary Issue, January 2008, Volume 119, Issue 1, pp 5-18