Fall 2007
CONTENTS:
In this issue:
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IMA Outcomes
Activity reports:
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Classical and Quantum Approaches in Molecular
Modeling
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Mathematics of Molecular and Cellular Biology
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Cyber-enabled Discovery and Innovation (CDI)
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Public Lectures
Recent news:
- Santosa named next director of the IMA
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IMA and its director in the news
- IMA seeks a new Associate Director
- New affiliates and Board members
The 2007 summer programThe 2007 summer program Classical and Quantum Approaches in Molecular Modeling, July 23-August 3, 2007, was an extended workshop held at the IMA with over 100 participants, many of whom stayed for two weeks, making new contacts and engaging in mathematical conversations. The first week of the conference was devoted to classical approaches to molecular modeling including stochastic-dynamic techniques, sampling methods, and nonequilibrium simulation, reaction coordinates and pathways, free energy computations and methods for incorporating quantum mechanics in molecular dynamics. The emphasis of the second week was on quantum approaches in molecular modeling including new achievements in density functional theory and quantum simulation of large systems.
The majority of the participants also attended the hands-on computer tutorial session on VMD and NAMD software packages which introduced users to the capabilities of these packages and covered the basics of using effective molecular graphics representations. There were also two other instructional units targeted toward the scientifically-oriented users and focused on scripting in VMD. As the workshop was very interdisciplinary and the participants included people from diverse backgrounds, the speakers kept their talks accessible and expository. The presentations were webcast and later posted on the IMA website. In his presentation, Markus J. Buehler, discussed how spider web protein can be stronger and more flexible than steel.
By all accounts the workshop was very successful. Some of the participant feedback is related below. I came as a relative novice -- a "tool user" from industry, rather than an expert or a developer of new methods. I found the talks and discussions very stimulating and informative, and a wonderful way to gain a better understanding of the challenges and frontiers in classical MD and in electronic structure. My group will definitely continue working in this area, and attacking some of the issues we face in new ways, based on the information gained at the workshop. The IMA logistics were superb in every way, definitely the nicest such arrangements that I've experienced. I will be encouraging other scientists from Corning to be more involved with upcoming IMA events. ! The workshop was excellent. There were a good range of experts in the field. The talks were all of a very high standard and a good mix of introductory material and new research. I found it very informative and beneficial to my own research. I made many new contacts and it has given me many fresh ideas and helped change the direction of my work. The exposure to the state of the art w.r.t Quantum methods was very valuable. The hands-on tutorial on Quantum espresso was particularly valuable. the idea of conducting a hands-on tutorial was very good. I look fwd to seeing more of such hands on sessions in upcoming workshops. I attended the first week of the workshop, and found it to be extremely useful and enjoyable. I am a physicist, and work in the general area of the mesoscale modeling of soft matter and related biological systems. I use many of the methods addressed in the workshop, and I found that it provided me with a good review of current progress in the area. I was not familiar with many of the new results, and it was very helpful to be able to speak directly with several experts in the area. In this regard, I should say that both the venue and size of the workshop provided adequate time and space for discussions with other participants. I met both old acquaintances and several people I did not know. I am extremely pleased with the choice of material and speakers, as well as the fact that the vast majority of presentations were well done and easy to follow. I believe that workshops of this size are the most conducive for stimulating interaction and collaboration. There may be a new collaboration resulting from this workshop. I knew this person before the meeting, but this was my first chance to discuss a number of topics with him in detail. We are currently trying out some of the ideas we discussed. Thank you for allowing me to participate. |
