From owner-chemistry@ccl.net Fri Jan 12 09:37:01 2007 From: "Emad Tajkhorshid emad=-=life.uiuc.edu" To: CCL Subject: CCL: force field paramters for B12/cobalamin Message-Id: <-33357-070111210310-20033-vVnbMertR7Wom+XGkuQ5TA[*]server.ccl.net> X-Original-From: "Emad Tajkhorshid" Date: Thu, 11 Jan 2007 21:03:07 -0500 Sent to CCL by: "Emad Tajkhorshid" [emad###life.uiuc.edu] Hi, Does anybody know of any set of parameters for vit. B12 (cobalamin) developed for any classical force field (CHARMM, AMBER, GROMACS, ...)? Any input would be helpful. Thanks, ET From owner-chemistry@ccl.net Fri Jan 12 10:12:01 2007 From: "Jose Ramon Bertomeu Sanchez Jose.R.Bertomeu[-]uv.es" To: CCL Subject: CCL: ICHC - Leuven, 28 August 2007- Second circular- New deadline: 15 February 2007. Message-Id: <-33358-070112061325-22741-qj8hBybcH91rCkkPcsiivA-$-server.ccl.net> X-Original-From: Jose Ramon Bertomeu Sanchez Content-Type: multipart/alternative; boundary="=====================_82855859==.ALT" Date: Fri, 12 Jan 2007 11:31:27 +0100 Mime-Version: 1.0 Sent to CCL by: Jose Ramon Bertomeu Sanchez [Jose.R.Bertomeu{=}uv.es] --=====================_82855859==.ALT Content-Type: text/plain; charset="iso-8859-1"; format=flowed Content-Transfer-Encoding: quoted-printable Dear colleagues, The Working Party (WP) on History of Chemistry of the European Association= =20 for Chemical and Molecular Sciences (EuCheMS) will hold its bi-annual=20 History of Chemistry Conference in Leuven (Belgium) between 28 August and 1= =20 September 2007. The main topic will be =93Neighbours and Territories: The=20 Evolving Identity of Chemistry=94. The conference will mainly focus on the= =20 disciplinary identity of chemistry and the changing relationships with=20 other fields. A major aim of the conferences organised by the WP is to=20 facilitate communication between historically interested chemists and=20 historians of chemistry from all over Europe. More details are provided in= =20 this second=20 circular (see below) and the website . You are kindly invited to contribute to the conference by presenting a=20 paper or suggesting a special session. The new deadline for submission of papers is 15th February. With my best wishes, Jos=E9 Ram=F3n Bertomeu S=E1nchez On behalf of the Scientific Committee PD: My apologies for cross-posting. 6th International Conference on the History of Chemistry =93Neighbours and Territories The Evolving Identity of Chemistry=94 Leuven BELGIUM 28 August - 1 September 2007 Second Circular http://www.6ICHC.be NEW DEADLINE FOR THE SUBMISSION OF ABSTRACTS: 15 FEBRUARY 2007 Introduction The Working Party (WP) on History of Chemistry of the European Association= =20 for Chemical and Molecular Sciences (EuCheMS) will hold its biennial=20 History of Chemistry Conference in Leuven between 28 August and 1 September= =20 2007. The conference will mainly focus on the disciplinary identity of=20 chemistry and the changing relationships with other fields. A major aim of= =20 the conferences organised by the WP is to facilitate communication between= =20 historically interested chemists and historians of chemistry from all over= =20 Europe. Previous conferences organised by the Working Party were held in=20 Budapest in September 2003 (=93Communication in chemistry in Europe=94) and= =20 Lisbon in September 2005 (=93Chemistry, Technology and Society=94). MAIN TOPIC =93NEIGHBOURS AND TERRITORIES: THE EVOLVING IDENTITY OF CHEMISTRY=94 Throughout its history, chemistry has been shifting ground between=20 different territories. From its roots in artisan technology, pharmaceutical= =20 workshops and alchemical philosophy, it developed into the archetypical=20 laboratory science of the eighteenth and nineteenth century, claiming full= =20 academic status. Chemists invaded many new fields, from agriculture and=20 industry, to medicine, public hygiene and pharmacology. In the twentieth=20 century, chemistry contributed to the major developments in molecular=20 biology, quantum mechanics, environmental science and nanotechnology. But=20 it also gained a key position in the oil industry, the fabrication of=20 plastics and pharmaceutical research. This broad and continuous adaptation= =20 of the discipline to various fields of expertise has brought chemistry in=20 close contact with neighbouring disciplines and social pressures. Time and= =20 again, chemists have needed to carve out their territory, to negotiate with= =20 other specialists, and to claim particular expertise in widely diverging=20 fields. The conference aims at a better understanding of the territories=20 claimed by chemistry and its shifting boundaries with other disciplines.=20 More details can be found on the conference=92s website: http://www.6ichc.be Specific sessions (chairman + 3 /4 papers) on topics related to the meeting= =20 main theme can be suggested to the programme committee=20 (Jose.R.Bertomeu|*|uv.es). Both paper and poster sessions are planned. Plenary lectures =B7 Bernadette Bensaude-Vincent (Universit=E9 Paris IX - Nanterre),= =93The=20 new Identity of Chemistry as Biomimetic and Nanoscience=94 =B7 Ernst Homburg (Universiteit Maastricht), =93Close Neighbours, but= =20 Different Chemistries: Chemistry in the Low Countries 1600-1900=94 =B7 Lawrence Principe (Johns Hopkins University, Baltimore),=20 =93Transmuting Chymistry into Chemistry: Eighteenth-Century Chrysopoeia and= =20 its Repudiation=94 =B7 Ana Sim=F5es (Universidade de Lisboa), =93Dangerous liaisons or=20 unavoidable associations: quantum chemistry at the crossroads of chemistry,= =20 physics and mathematics=94. Scientific Committee Marco BERETTA, Universit=E0 di Bologna, Italy. Jos=E9 Ram=F3n BERTOMEU-S=C1NCHEZ, Universitat de Val=E8ncia, Spain (chair). Ana CARNEIRO, Universidade Nova de Lisboa, Portugal. Ursula KLEIN, Max Planck Institut f=FCr Wissenschaftsgeschichte, Berlin,= Germany. Laurence LESTEL, Conservatoire National des Arts et M=E9tiers, Paris,= France. Anders LUNDGREN, Uppsala Universitet, Sweden. Peter MORRIS, Science Museum, London, United Kingdom. Carsten REINHARDT, Universit=E4t Regensburg, Germany. Sona STRBANOVA, Institute for Contemporary History, Academy of Sciences of= =20 the Czech Republic, Prague, Czech Republic. Brigitte Van TIGGELEN, Universit=E9 catholique de Louvain, M=E9mosciences=20 asbl., Belgium Local Commitee Kenneth BERTRAMS, Universit=E9 Libre de Bruxelles, B. Hendrik DEELSTRA, Universiteit Antwerpen, B (honorary chairman). Ernst HOMBURG, Universiteit Maastricht, NL. Adriaan MINDERHOUD, Chemiehistorische Groep KNCV, NL. Geert VANPAEMEL, Katholieke Universiteit Leuven, B. Brigitte Van TIGGELEN, Universit=E9 catholique de Louvain, M=E9mosciences= asbl,=20 B (chairwoman). PRACTICAL INFORMATION =D8 Location The meeting will be hosted in the University buildings in the charming=20 small town of Leuven (population 80,000), which is an interesting=20 historical site in Belgium. As the former medieval capital of the region=20 and the location of the oldest university of the Low Countries (founded in= =20 1425), it has preserved many monuments and buildings from the fifteenth=20 century. Leuven is now a main centre for high tech industrial research=20 (e.g. IMEC for micro-electronics) and harbours one of the most important=20 brewery industries of the world Leuven is situated at about 30 km from Brussels and is easily accessible by= =20 train. Brussels airport is only 20 minutes away by car and even less by=20 train (15 minutes). Further information can be found at www.kuleuven.be or www.leuven.be. =D8 Preliminary schedule 28th August, Tuesday (afternoon): registration, welcome party and first=20 keynote lecture. 29th August, Wednesday: opening, paper sessions, poster sessions and second= =20 keynote lecture. 30th August, Thursday: paper sessions, third keynote lecture, guided tour=20 through Leuvenand conference dinner. 1st September, Friday: paper sessions, poster sessions and keynote lecture. 2nd September, Saturday: excursion A more detailed schedule will be provided at the=20 meeting=92s web page. =D8 Conference fees Before May 15th 2007After May 15th 2007 Conference fees135 =80170 =80 Accompanying person115=80150 =80 Conference Dinner50 =8050 =80 Conference fees include: - registration and conference documents - coffee breaks - lunches - welcome party - guided tour through the city of Leuven Fees for accompanying person include: - lunches - welcome party - guided tour through the city of Leuven Information on the Saturday excursion will be provided at the meeting=92s=20 website. For a limited number of students and scholars lower fees are available.=20 Request should be sent to Brigitte Van Tiggelen, chairwoman=20 vantiggelen|*|memosciences.be , and will be evaluated by the LC. =D8 Accommodation Leuven offers a number of hotels in different price categories. It is=20 possible to find single rooms for less than =80100.00. Actual prices range= =20 > from =8035.00 to =80200.00 depending on the number of stars and level of=20 comfort. Some student rooms (=8017.00 to =8020.00 at the time being) are= also=20 available but have to be booked well ahead through the LC=20 (geert.vanpaemen|*|arts.kuleuven.be). Additional and updated information will= =20 be provided on the meeting=92s website. =D8 Website http://www.6ICHC.be =D8 Contact (a) For questions concerning the programme: Dr. Jos=E9 Ram=F3n Bertomeu-S=E1nchez, the Chairman of the International=20 Programme Committee, at Jose.R.Bertomeu|*|uv.es (b) For question concerning the local arrangements: Dr. Brigitte Van Tiggelen vantiggelen|*|memosciences.be Dr. Geert Vanpaemel: geert.vanpaemel|*|arts.kuleuven.be NEW DEADLINE Scholars who want to present a 20 minutes paper or poster or suggest a=20 specific session (chairman + 3/4 papers) on topics related to the main=20 theme at the conference are invited to submit a one-page abstract to the=20 Programme Committee (Jose.R.Bertomeu|*|uv.es) before 15 February 2007.=20 Submitted abstracts will be evaluated simultaneously for both kinds of=20 sessions. The instructions to authors will be available at the=20 meeting's website. To submit your abstract, as well as for questions concerning the scientific= =20 programme, please contact Jos=E9 Ram=F3n Bertomeu-S=E1nchez, the Chairman of= the=20 International Programme Committee, at Jose.R.Bertomeu|*|uv.es. The members of the International Programme Committee will referee all=20 abstracts, and authors will be informed about acceptance or rejection=20 before 15 April 2007. --=====================_82855859==.ALT Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear colleagues,

The Working Party (WP) on History of Chemistry of the European Association for Chemical and Molecular Sciences (EuCheMS) will hold its bi-annual History of Chemistry Conference in Leuven (Belgium) between 28 August and 1 September 2007. The main topic will be =93Neighbours and Territories: The Evolving Identity of Chemistry=94. The conference will mainly focus on the disciplinary identity of chemistry and the changing relationships with other fields. A major aim of the conferences organised by the WP is to facilitate communication between historically interested chemists and historians of chemistry from all over Europe. More details are provided in this secon= d circular (see below) and the website <http://www.6ichc.be/>.

You are kindly invited to contribute to the conference by presenting a paper or suggesting a special session.
The new deadline for submission of papers is 15th February.

With my best wishes,

Jos=E9 Ram=F3n Bertomeu S=E1nchez
On behalf of the Scientific Committee

PD: My apologies for cross-posting.






6th International Conference on the History of Chemistry

 =93Neighbours and Territories
The Evolving Identity of Chemistry=94

Leuven  BELGIUM

28 August - 1 September 2007


Second Circular

http://www.6ICHC.be



NEW DEADLI= NE FOR THE SUBMISSION OF ABSTRACTS: 15 FEBRUARY 2007

Introduction

The Working Party (WP) on History of Chemistry of the European Association for Chemical and Molecular Sciences (EuCheMS) will hold its biennial History of Chemistry Conference in Leuven between 28 August and 1 September 2007. The conference will mainly focus on the disciplinary identity of chemistry and the changing relationships with other fields. A major aim of the conferences organised by the WP is to facilitate communication between historically interested chemists and historians of chemistry from all over Europe. Previous conferences organised by the Working Party were held in Budapest in September 2003 (=93Communication in chemistry in Europe=94) and Lisbon in September 2005 (=93Chemistry, Technology and Society=94).
MAIN TOPIC

=93NEIGHBOURS AND TERRITORIES: THE EVOLVING IDENTITY OF=20 CHEMISTRY=94

Throughout its history, chemistry has been shifting ground between different territories. From its roots in artisan technology, pharmaceutical workshops and alchemical philosophy, it developed into the archetypical laboratory science of the eighteenth and nineteenth century, claiming full academic status. Chemists invaded many new fields, from agriculture and industry, to medicine, public hygiene and pharmacology. In the twentieth century, chemistry contributed to the major developments in molecular biology, quantum mechanics, environmental science and nanotechnology. But it also gained a key position in the oil industry, the fabrication of plastics and pharmaceutical research. This broad and continuous adaptation of the discipline to various fields of expertise has brought chemistry in close contact with neighbouring disciplines and social pressures. Time and again, chemists have needed to carve out their territory, to negotiate with other specialists, and to claim particular expertise in widely diverging fields. The conference aims at a better understanding of the territories claimed by chemistry and its shifting boundaries with other disciplines. More details can be found on the conference=92s website:

 Specific sessions (chairman + 3 /4 papers) on topics related to the meeting main theme can be suggested to the programme committee (Jose.R.Bertomeu|*|uv.es). Both paper and poster sessions are planned.


Plenary lectures

=B7       Bernadette Bensaude-Vincent (Universit=E9 Paris IX - Nanterre), =93The new Identity of Chemistry as Biomimetic and Nanoscience=94

=B7       Ernst Homburg (Universiteit Maastricht), =93Close Neighbours, but Different Chemistries: Chemistry in the Low Countries 1600-1900=94
=B7       Lawrence Principe (Johns Hopkins University, Baltimore), =93Transmuting Chymistry into Chemistry: Eighteenth-Century Chrysopoeia and its Repudiation=94
=B7       Ana Sim=F5es (Universidade de Lisboa), =93Dangerous liaisons or unavoidable associations: quantum chemistry at the crossroads of chemistry, physics and mathematics=94.

Scientific Committee

Marco BERETTA, Universit=E0 di Bologna, Italy.
Jos=E9 Ram=F3n BERTOMEU-S=C1NCHEZ, Universitat de Val=E8ncia, Spain=20 (chair).
Ana CARNEIRO, Universidade Nova de Lisboa, Portugal.
Ursula KLEIN, Max Planck Institut f=FCr Wissenschaftsgeschichte, Berlin, Germany.
Laurence LESTEL, Conservatoire National des Arts et M=E9tiers, Paris, France.
Anders LUNDGREN, Uppsala Universitet, Sweden.
Peter MORRIS, Science Museum, London, United Kingdom.
Carsten REINHARDT, Universit=E4t Regensburg, Germany.
Sona STRBANOVA, Institute for Contemporary History, Academy of Sciences of the Czech Republic, Prague, Czech Republic.
Brigitte Van TIGGELEN, Universit=E9 catholique de Louvain, M=E9mosciences asbl., Belgium

Local Commitee

Kenneth BERTRAMS, Universit=E9 Libre de Bruxelles, B.
Hendrik DEELSTRA, Universiteit Antwerpen, B (honorary chairman).
Ernst HOMBURG, Universiteit Maastricht, NL.
Adriaan MINDERHOUD, Chemiehistorische Groep KNCV, NL.
Geert VANPAEMEL, Katholieke Universiteit Leuven, B.
Brigitte Van TIGGELEN, Universit=E9 catholique de Louvain, M=E9mosciences asbl, B (chairwoman).


PRACTICAL INFORMATION

=D8       Location

The meeting will be hosted in the University buildings in the charming small town of Leuven (population 80,000), which is an interesting historical site in Belgium. As the former medieval capital of the region and the location of the oldest university of the Low Countries (founded in 1425), it has preserved many monuments and buildings from the fifteenth century. Leuven is now a main centre for high tech industrial research (e.g. IMEC for micro-electronics) and harbours one of the most important brewery industries of the world
Leuven is situated at about 30 km from Brussels and is easily accessible by train. Brussels airport is only 20 minutes away by car and even less by train (15 minutes).
Further information can be found at www.kuleuven.be or www.leuven.be.

=D8       Preliminary schedule

28th= August, Tuesday (afternoon): registration, welcome party and first keynote= lecture.
29th= August, Wednesday: opening, paper sessions, poster sessions and second= keynote lecture.
30th= August, Thursday: paper sessions, third keynote lecture, guided tour= through Leuvenand conference dinner.
1st= September, Friday: paper sessions, poster sessions and keynote lecture.
2nd= September, Saturday: excursion

A more detailed schedule will be provided at the meeting=92s web page.

=D8       Conference fees

170 =80150 =8050 =80
Before May 15th 2007After May 15th 2007
Conference fees135 =80
Accompanying person115=80
Conference Dinner50 =80

Conference fees include:
-       <= font face=3D"Arial Narrow, Helvetica">registration and conference= documents
-       <= font face=3D"Arial Narrow, Helvetica">coffee breaks
-       <= font face=3D"Arial Narrow, Helvetica">lunches
-       <= font face=3D"Arial Narrow, Helvetica">welcome party
-       <= font face=3D"Arial Narrow, Helvetica">guided tour through the city of= Leuven
Fees for accompanying person include:
-       <= font face=3D"Arial Narrow, Helvetica">lunches
-       <= font face=3D"Arial Narrow, Helvetica">welcome party
-       <= font face=3D"Arial Narrow, Helvetica">guided tour through the city of= Leuven

Information on the Saturday= excursion will be provided at the meeting=92s website.

For a limited number of students and scholars lower fees are available.= Request should be sent to Brigitte Van Tiggelen, chairwoman= vantiggelen|*|memosciences.be , and will be evaluated by the LC.

=D8       Accommodation

Leuven offers a number of hotels in different price categories. It is= possible to find single rooms for less than =80100.00. Actual prices range= from =8035.00 to =80200.00 depending on the number of stars and level of= comfort. Some student rooms (=8017.00 to =8020.00 at the time being) are= also available but have to be booked well ahead through the LC= (geert.vanpaemen|*|arts.kuleuven.be). Additional and updated= information will be provided on the= meeting=92s website.

=D8       Website

http://www.6ICHC.be

=D8       Contact

(a) For questions concerning the programme:

Dr. Jos=E9 Ram=F3n Bertomeu-S=E1nchez, the Chairman of the International= Programme Committee, at Jose.R.Bertomeu|*|uv.es

(b) For question= concerning the local arrangements:

Dr. Brigitte Van Tiggelen vantiggelen|*|memosciences.be
Dr. Geert Vanpaemel:= geert.vanpaemel|*|arts.kuleuven.be


NEW DEADLINE =

Scholars who want to present a 20 minutes paper or poster or suggest a= specific session (chairman + 3/4 papers) on topics related to the main= theme at the conference are invited to submit a one-page abstract to the= Programme Committee (Jose.R.Bertomeu|*|uv.es) before 15 February 2007. Submitted abstracts= will be evaluated simultaneously for both kinds of sessions. The= instructions to authors will be available at the meeting's website.
To submit your abstract, as= well as for questions concerning the scientific programme, please contact= Jos=E9 Ram=F3n Bertomeu-S=E1nchez, the Chairman of the International= Programme Committee, at Jose.R.Bertomeu|*|uv.es.
The members of the International Programme Committee will referee all= abstracts, and authors will be informed about acceptance or rejection= before 15 April 2007.
--=====================_82855859==.ALT-- From owner-chemistry@ccl.net Fri Jan 12 12:05:00 2007 From: "Marcin Krol mykrol() cyf-kr.edu.pl" To: CCL Subject: CCL: force field paramters for B12/cobalamin Message-Id: <-33359-070112115607-21830-4RlLy+AQbCub5wbwZT6Myw*|*server.ccl.net> X-Original-From: Marcin Krol Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Fri, 12 Jan 2007 16:37:52 +0100 (MET) MIME-Version: 1.0 Sent to CCL by: Marcin Krol [mykrol,,cyf-kr.edu.pl] Hi Emad Look at Silvano Geremia, Mario Calligaris, Lucio Randaccio A Molecular Mechanics Force Field for Alkylcobaloximes, a Model of Vitamin B12 Coenzyme - Implications of Steric and Electronic Factors in the Co-C Bond Cleavage, European Journal of Inorganic Chemistry Volume 1999, Issue 6 , Pages 981 - 992 Also search discussion lists at www.charmm.org and amber.scripps.edu I'm sure someone has already done it. Hope this helps marcin > > Sent to CCL by: "Emad Tajkhorshid" [emad###life.uiuc.edu] > Hi, > > Does anybody know of any set of parameters for vit. B12 (cobalamin) developed for any classical force > field (CHARMM, AMBER, GROMACS, ...)? Any input would be helpful. > > Thanks, > ET> > > From owner-chemistry@ccl.net Fri Jan 12 13:21:01 2007 From: "Elda Rossi e.rossi * cineca.it" To: CCL Subject: CCL:G: A free supercomputer center Message-Id: <-33360-070112052750-19831-wXyCtGP3xji3lkSM5J/xXA###server.ccl.net> X-Original-From: Elda Rossi Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-2022-JP Date: Fri, 12 Jan 2007 09:44:27 +0100 (MET) MIME-Version: 1.0 Sent to CCL by: Elda Rossi [e.rossi|a|cineca.it] Dear Masao, In my computing Center (CINECA - Bologna, Italy), you can use G03 free of charge. We have got a "site" licence and users here are allowed to freely access all the software, including G03. Of course you have to pay the cpu time, so perhaps this doesn't solve your problem. Regards, Elda Rossi Masao Fiegl at5gomi() rose.plala.or.jp ha scritto: > Sent to CCL by: Masao Fiegl [at5gomi() rose.plala.or.jp] > Dear CCL members, > > I am looking for a supercomputer center at North America and Europe where anyone can use Gaussian 03 free of charge. I am very grateful for any suggestions. > > Thanks for your help. > Masao> > > > >