Annual Report 2005
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The Hebrew University of Jerusalem Edmond Safra Campus, Jerusalem 91904, Israel THE FRITZ HABER CENTER for MOLECULAR DYNAMICS http://www.fh.huji.ac.il Annual Science and Activity Report January – December 2005 Presented to the Advisory Scientific Committee, the Beirat: Professors W. Domcke (Chair), H. Grubmüller, G. Meijer, H. Bercovier, M. Asscher, N. Moiseyev, A. Nitzan By the members of the Fritz Haber Center: Professors A. Ben-Shaul (Director), N. Agmon, V. Buch, R.B. Gerber, R. Kosloff, R.D. Levine 2 Jerusalem, January 2006 Contents: I Annual Science Progress Report, 2005 3 1 Overview 3 2 Individual Research Progress Reports 6 2.1 Noam Agmon . 7 2.2 Avinoam Ben-Shaul . 12 2.3 Victoria Buch . 20 2.4 Robert B. Gerber . 26 2.5 Ronnie Kosloff . 28 2.6 Raphael D. Levine . 32 II Status Report 41 3 Background 42 3.1 Brief history of the center . 42 3.2 Scientific scope . 43 3.3 Academic activities . 44 3.4 Personnel . 45 3.5 Interaction with the Institute of Chemistry . 45 3.6 The computer unit . 45 3.7 The Beirat . 46 4 Update 47 4.1 Research and support staff . 47 4.2 Symposia supported by the Center . 48 III Appendices 51 5 List of visitors and seminars 52 6 Publications 67 6.1 Noam Agmon . 67 6.2 Avinoam Ben-Shaul . 71 6.3 Victoria Buch . 74 6.4 Robert B. Gerber . 77 6.5 Ronnie Kosloff . 83 6.6 Raphael D. Levine . 88 3 Part I Annual Science Progress Report, 2005 1. Overview The Fritz Haber Center, which started its activities in 1981, is the first Minerva center at the Hebrew University. Currently, the center consists of six research groups, and in February 2006 will be joined by a new faculty member, Dr. Daniel Harries. Beginning next year it is likely that Professor R. Baer, who for all practical purposes is a very active member of the center, will join us officially. In addition to the faculty members, there are about 35 graduate students in the center (40 including Baer’s group whose members, like most other students and faculty, are located in the Aronberg wing of the Los Angeles building of chemistry). There are typically about 10 postdoctoral fellows in the center, as well as several short term visitors and many long term collaborators who come for short visits from other universities in Israel or abroad. The substantial computing activity is taken care of by one system manager, with part time “soft money” support. Similarly, the administrative activities are handled by one staff member with occasional part time help. Additional details about the history of the center, personnel, budget, etc. are given in Part II of this report. During the nearly 25 years of its existence the Fritz Haber center scheduled its weekly seminars to run uninterruptedly, hosting world leading scientists, as well as young researchers and graduate students. The center has also organized and contributed to numerous scientific symposia. Notably, in March 2005, on the occasion of the last Beirat meeting, we organized a special symposium on Biophysical Dynamics where, in addition to several German and other foreign speakers, most lectures were given by young faculty members from different Israeli institutes. This has been a very successful and inspiring meeting. Over the years, more than a hundred graduate students completed their doctoral theses in the center, and a comparable number of post-graduate students from many countries began here their training as independent researchers. Many of our former students and postdocs now hold academic positions at first rate academic institutions in various countries, including Israeli universities such as The Technion, The Weizmann Institute, Tel-Aviv University and at the Hebrew University. Others occupy leading positions in industrial and governmental institutions. Many of our visitors have arrived here from Germany, among them Minerva fellows who are now faculty members in various German academic institutes. The students, postdocs and our more senior collaborators in Germany and other countries have of course contributed to the numerous research articles (more than 1000), reviews, and books published by the members of the center, many of which have been frequently cited and used by other researchers around the world. It should be stressed that the affiliation 'Fritz Haber Research Center' appears as part of the authors’ address in all of these publications. The support of 4 Minerva is mentioned again in the Acknowledgement sections. Lists of publications during the last five years, as well as a list of vistors and seminars are given in Part II of this report. The academic activities of the center are supervised by the scientific advisory committee, the Beirat. The Beirat generally consists of 6-7 members, typically three German and four Israeli scientists (including the vice-president for research of the HU). Professor Edward Schlag served as the first chairman of the Beirat since its inception until 1998, and contributed substantilally to its recognition as a leading center of theoretical chemical physics. Similar support and encouragement was given to the center by the second chairman of the Beirat, Professor George Comsa, who fulfilled this function from 1998 until the end of 2005. We take this opportunity to wholeheartedly thank Professor Comsa for his consistently strong support of the center and the encouragement of its members during his term of service. We also thank Professors Erich Sackmann, Jurgen Troe, Hanoch Gutfreund and Joshua Jortner who served as Beirat members for many years, and devoted their time to share their experience and contribute their advice to encourage the scientific activity of the center. On this occasion we thank Professor Wolfgang Domcke, who agreed to serve as the new chairman of the Beirat, and Professor Moiseyev who agreed to continue his membership. We welcome the new members of the Beirat, Professors Helmut Grubmüller, Gerard Meijer, Abraham Nitzan and Micha Asscher, and look forward to fruitful advice, constructive criticism and support in some of the eventual struggles ahead. The scientific activities of the center have been extensively reviewed, twice, by international evaluation committees composed of world leading scientists. First in 1994 and then in 2002. The first Minerva review committee was headed by Professor H. Schwarz and the second by Professor H. –J. Werner. The members of the second evaluation committee were Professors E. J. Heller, W. H. Miller, M. Parrinello and K. Schulten. In both reviews, the reports have been extremely enthusiastic, and at the same time provided useful advice about possible ways to improve the center’s activities. Both committees have also recommended an increase of the Center’s endowment as well as granting a special equipment fund. In 1994 this has indeed lead to a substantial increase of the budget and upgrading of equipment. Owing to budgetary cuts the recommendations of the second committee could not be met. In this connection we should mention that the annual operation budget of the Fritz Haber center in recent years is ca. 80,000€, which constitutes just a modest fraction (about 15%) of the total operation budget of the groups in the center. While modest, this budget is essential, since this is the only source of support of our joint activities, such as the exchange of students and visitors with Germany, maintenance of computing equipment, seminars and symposia, as well as the salaries of our administrator and that of the part time assistant system manager. The research carried out in the center encompasses a wide range of systems, phenomena and theoretical approaches. The topics include, for example, cold matter phenomena such as the production of ground state molecules in Bose-Einstein condensates and coherent control of ultra-cold collisions. Theoretical and computational studies of the chemistry and physics of molecular systems under extreme conditions, such as high density and high energy collisions of clusters with surfaces which represent a rather different limit of molecular interactions. Other examples of surface-molecule interactions include, for example, the energetics and spectroscopy of acid adsorption onto (and solvation into) hydrogen bonded solids, or charge 5 transfer from molecular adsorbates to metal surfaces. A very different type of molecule surface interaction is the interaction of charged flexible macromolecules (such as some natively unfolded proteins) on mixed fluid lipid membranes. This and various other topics represent the increasing tendency of researchers in the center to study systems and phenomena of biophysical interest. This includes, for instance, the study of proton kinetic pathways in the Green Fluorescence Protein (GFP), the vibrational spectra of biological molecules such as the G-C nucleotide pair, or larger scale phenomena such as actin polymerization, branching and phase behavior. Much effort has always been invested towards the development of new theoretical and computational methods. Thus, for example, this year’s report includes brief accounts pertaining to the development of a new Molecular Dynamics approach for the search of molecular crystal structures, the formulation of new force fields for calculating structure and spectra of biological molecules, or the application of a novel Monte Carlo simulation algorithm for annealed vs. quenched membrane-protein systems. More details on the research in the center is provided in the Individual Reports in the next section, and the topics studied are also reflected by the lists of publications in Part III. It should be emphasized that each member is responsible for the style, extent, and format of his report. Part II of the report provides background material, describing briefly the history of the center, its budget, activities, personnel, relations with the Hebrew University and the Institute of Chemistry, as well as updated lists of people in the center. In Part III we list the seminar visitors and titles of their talks, and the recent publications by the research groups in the center.