Conferences

Program

The Sanibel Conference program begins Thursday evening, January 25 and concludes Sunday afternoon, January 28, 2017 with a keynote lecture and closing remarks from the organizers.

Keynote Lecture Speakers:

  • James Cheeseman, Gaussian, Inc.
  •  Mark Johnson, Yale University
  •  Perdita Barran, University of Manchester
  • Lars Konermann, University of Western Ontario

Thursday, January 25, 2018

6:00-7:00 pm, Registration

7:00-7:15 pm, Opening Remarks: Iain Campuzano, Michael van Stipdonk and Frank Sobott

7:15-8:00 pm, Plenary Lecture: James Cheeseman, Gaussian, Inc.; "Quantum Mechanical Calculations: From Small Molecules to Helical Peptides"

8:00-10:00 pm, Reception

Friday, January 26, 2018

8:30-10:00 am, Small Molecule and Protein Molecular Dynamics and Quantum Mechanics: The Basics

  • Morgan Lawrenz, Chemo-Informatics; "Using MD to Accurately Compute Protein Structure: Real-Life Pharmaceutical Examples"
  • Michael Bartberger, Amgen Inc; "Applying MD and QM for Rational Drug Design"
  • Peter Tieleman, University of Calgary; "The Course-Grain Martini Force Field and Its Application for Membrane Protein Systems"

10:00-10:15 am, Coffee Break

10:15-11:45 am, Small Molecule and Peptide Molecular Dynamics and Quantum Mechanics

  • Béla Paizs, Bangor University Wales; "Exploring Peptide Fragmentation Reactions Using Density Functional Theory Calculations"
  • William Hase, Texas Tech University; "Computer Simulations of Unimolecular and Intramolecular Dynamics"
  • Mary Rodgers, Wayne State University; "Synergistic Tandem MS and Theoretical Studies of Nucleic Acid Building Block Structure and Stability"

11:15-11:35 am, Hot Topic from contributed abstracts

11:35 am-1:00 pm, Lunch and Learn Session on Small and Large Molecule MD/QM I, lunch provided by ASMS

1:00-2:40 pm, Computational Methods for Determination of Ion Structure by Tandem Mass Spectrometry, Ion Mobility and Ion Spectroscopy

  • Ryan Steele, University of Utah; "Vibrational Signatures of Electronic Properties in Molecules"
  • Anne McCoy, University of Washington; "Theoretical and Computational Approaches for Investigation of Molecules and Complexes that Undergo Large Amplitude Vibrational Motions"
  • Bert de Jong, Lawrence Berkeley National Laboratory; "Application of High-Level DFT and QM-MD to Studies of Metal Ion Complexes"
  • Steven Valentine, West Virginia University; "Advanced Protocols for Molecular Dynamics Simulations and Collision Cross-Section Calculation"
  • Keith Richardson, Waters Corporation, UK; "ETD Reagent Design for a Glow Discharge Source"

2:40-3:00 pm, Hot Topic Talk selected from contributed abstracts

3:00-7:00 pm, Free Time

7:00-8:00 pm, Keynote Lecture: Mark Johnson, Yale University; "Experimental and Theoretical Investigation of Shared Protons in Water"

8:00-8:30 pm, Six highlighted poster presentations (4 minute talks + 1 minute transition)

8:30-10:00 pm, Poster Session I

Saturday, January 27, 2017

8:30-10:00 am, Computational Methods for Studies of Ion Chemistry

  • Peter Armentrout, University of Utah; "Computational and Experimental Studies of Intrinsic Metal Ion Chemistry"
  • Veronica Bierbaum, University of Colorado; "Application of Theory to the Study of Gas Phase Ion-Molecule Reactions Relevant to Atmospheric and Interstellar Chemistry"
  • Lai-Sheng Wang, Brown University; "Probing the electronic structure of metal complexes and redox species using DFT and anion photoelectron spectroscopy"
  • Robert Continetti, University of California-San Diego; "Studies of Transient Species Using Electronic Structure Calculations and Photoelectron-Photofragment Coincidence Techniques"

9:50-10:10 am, Hot Topic Talk selected from contributed abstracts

10:10-10:30 am, Coffee Break

10:30-12:15 pm, Gas-Phase Structure and Reactions of Nucleic Acids and Glycans

  • Dan Fabris, University at Albany, SUNY; "Implementation of Course-Grain MD and Ion Mobility for Nucleic Acid Gas-Phase Structure Determination"
  • Benjamin Bythell, University of Missouri at St. Louis; "DFT Study of Glycan Dissociation"
  • Valerie Gabelica, IECB, France; "All Atom MD and QM Calculations in Native Nucleic Acid MS and IM"

12:00-12:15 pm, Hot Topic Talk selected from contributed abstracts

12:15-1:45 pm, Lunch and Learn Session on Small and Large Molecule MD/QM II, lunch is available for purchase

1:45-3:45 pm, Protein-Ligand and Protein/Protein Complexes: Soluble and Membrane Proteins

  • Thanh D Do, University of Illinois at Urbana-Champaign; "The Application of MD and IM to Determine Structural Transitions from Solution to Gas-Phase"
  • Brandon Ruotolo, University of Michigan; "Using Course-Grain MD to Model Protein Sub-unit Behavior in the Gas-Phase"
  • Michael Marty, University of Arizona; "Pushing the Limits of Membrane Protein-Lipid Interactions with Nanodiscs, Native Mass Spectrometry, and MD"
  • Argyris Politis, Kings College, London, UK; "Modelling a Membrane Protein and its Interaction with Detergent Molecules in the Gas-Phase"

3:45-4:15 pm, Hot Topic Talks selected from contributed abstracts

4:15-7:00 pm, Free Time

7:00-8:00 pm, Keynote Lecture: Perdita Barran, University of Manchester, UK; "Using MD, MD and IM to Further Understand Protein Collapse in the Gas-Phase"

8:00-8:30 pm, Six highlighted poster presentations (4 minute talks + 1 minute transition)

8:30-10:00 pm, Poster Session II

Sunday, January 28, 2018

8:30-9:30 am, Ion Mobility Separation Algorithms: Which One is Optimal?

  • Carlos Larriba-Andaluz, Indiana University-Purdue University; "Molecular Dynamics/Kinetic Theory Algorithm for Numerical Determination of Electrical Mobility"
  • Christian Bleiholder, Florida State University; "Collision Cross Section Design and Considerations"
  • Erik Marklund, Uppsala University, Sweden; "Computations for the Gas-Phase Study of Macromolecular Structure"

9.30-9.45 am, Coffee Break

9:45-10:45 am, Molecular Dynamics and Quantum Mechanics in Medicinal Chemistry: Real Therapeutic Case Studies

  • Brian Lanman, Amgen; "Application of MD, QM and SAR to Design a Peptide-Like Drug Targeting a Free Cysteine Residue"
  • Jeffry Madura, Duquesne University; "Application of Molecular Dynamics Simulations to Studies of Protein Conformational Change"

10:45-11:15 am, Hot Topics Talks selected from contributed abstracts

11:15-12:00 pm, Keynote Lecture: Lars Konermann, University of Western Ontario; "Modelling the Electrospray Processes by Molecular Dynamics"

12:00-12:15 pm, Closing Remarks: Iain Campuzano, Michael van Stipdonk and Frank Sobott
.