Subject: workshop on solvation

From: "modesto" <[email-masked]>
Date: Fri, 10 May 1996 12:35:09 -0700

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INTERNATIONAL WORKSHOP

MOLECULAR MODELING OF SOLVATION IN BIOCHEMICAL SYSTEMS

Barcelona, 16-18 June 1996

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        The workshop will be held in Barcelona from the 16th-18th of June.
The workshop is sponsored by the Catalonian Network of Theoretical Chemists,
with the support of the Catalonian Network of Molecular Modelers and the
University of Barcelona (among others). The congress is dedicated to Prof.
Joan Bertran on his 65th birthday.

        You will find enclosed the second draft of the scientific programme,
and additional information on the workshop. Our aim is to have an informal,
relaxed atmosphere in order to facilitate the scientific discussion. Indeed,
you can also take this opportunity to enjoy Barcelona, which has many
attractive places which you might choose to visit.

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ORGANIZING COMMITTEE

        Dr. Modesto Orozco

        Dept. Bioquimica i Biologia Molecular
        Fac. Quimica, Univ. Barcelona
        Marti i Franques 1, 08028 Barcelona
        Phone:  + 34 3 402 1719
        FAX:    + 34 3 402 1219
        e-mail: [email-masked]

        Dr. F.J. Luque

        Dept. Farmacia, Unitat Fisicoquimica
        Fac. Farmacia, Univ. Barcelona
        Av. Diagonal s/n, 08028 Barcelona
        Phone:  + 34 3 402 4556
        FAX:    + 34 3 402 1886
        e-mail: [email-masked]

        Dr. J. J. Perez

        Dept. Enginyeria Quimica
        Escola Tecnica Superior Enginyers Industrials,
        Univ. Politecnica de Catalunya
        Av. Diagonal 647, 08028 Barcelona
        Phone:  + 34 3 401 6679
        FAX:    + 34 3 401 6600
        e-mail: [email-masked]

SCIENTIFIC PROGRAMME

SUNDAY, June 16.

        18:00   Welcome

        18:15   Opening Lecture
                Prof. J. Bertran
        "Some fundamental questions on the role of solvent in chemical
        reactions"

MONDAY, June 17.

        9:00    Prof. J. Gao
        "Solvent effects in organic chemistry from combined QM/MM
        simulations"

        10:00   Prof. K. Merz
        "Enzyme solvation of small molecules"

        11:00   Coffee-Break

        11:30   Prof. M. F. Ruiz Lopez
        "Hybrid QM-MM methods in the study of chemical and biochemical
        reactive processes in solution"

        12:30   Prof. J. L. Rivail
        "Hybrid QM-CM treatment of Part of Large Covalent Systems:
        The local self consistent field approach"

        13:30   Lunch

        15:30   Prof. F. J. Luque
        "New semi-classical  approaches for the description of solvent
        effects"

        16:30   Dr. A. Klamt
        "COSMO-RS. A novel view of continuum solvation. Overcoming the
        severe limitations of the dielectric approximation"

        17:30   Coffee-Break

        18:00   Prof. J. L. Pascual Ahuir
        "Molecular Surface and Hydrophobicity"

TUESDAY, June 18.

        9:00    Prof. J. Tomasi
        "Electric response properties induced upon solvation"

        10:00   Prof. C. J. Cramer
        "The evolution of SMx models: algorithms and applications"

        11:00   Coffee-Break

        11:30   Prof. F. J. Olivares del Valle
        "ASEP: a new approximation for the study of solvent effects on the
        electronic properties of solutes"

        12:30   Lunch

        15:00   Prof. M. Orozco
        "The effect of solvent in molecular recognition of biochemical
        systems"

        16:00   Dr. J. Tirado-Rives
        "Simulation Studies of the Effect of Temperature and Urea on the
        Solvation of Proteins during Unfolding"

        17:00   Coffee-Break

        17:30   Prof. J. A. Padro
        "Molecular dynamics simulations of ions in solution"

        18:30 Closing remarks

LOCATION

        Sessions will be done at the "Aula Capilla" in the "Escola
        Tecnica Superior d'Enginyers Industrials" on the University
        Campus of Barcelona (Av. Diagonal 647).

LANGUAGE

        The conference language is English. No translation services are
        available.

ACCOMODATION

        (Non-speakers) Participans are expected to arrange their accomodation.
	Few hotels with reduced fares which are close to conference room are
        listed below, but many other hotels exist near the university area.
        Participans shoud contact directy to the hotel.

        1) Hotel Rallye (***)
           Av. Travesera de les Corts,150
           08028 Les Corts (Barcelona)
           Phone: + 34 3 339 90 50
           Fax:   + 34 3 411 07 90
           Orientate Price: 11.500 pesetas/day

        2) Hotel Alguer (**)
           Pasage Pedro Rodriguez 20
           08028 Les Corts (Barcelona)
           Phone: + 34 3 334 60 50
           Fax:   + 34 3 333 83 65
           Orientate Price: 6000 pesetas/day

        3) Col.logis Majors Penyafort-Montserrat-Llull
           Avinguda Diagonal,643
           08028 Les Corts (Barcelona)
           Phone: + 34 3 330 87 11
           Fax:   + 34 3 330 87 11
           Orientate Price: 5000 pesetas/day

FARE

        Non speakers participans are request to pay 12.000 spanish
        pesetas (6.000 pesetas for participians under 30) to help us to
        cover the workshop expenses.

        Payment:

        Bank draft payable in Spain (spanish pesetas) made out to
        "Workshop on molecular solvation-Universitat de Barcelona"

        Company or personal checks will not be accepted

WEATHER

        Just perfect: warm-hot, sunny and calm. You will be able to take a
        bath or swim in the "Mare Nostrum". Don't forget your sunglasses.

SPONSORS

        The Organizing Committee acknowledges financial support from:

        Catalonian Network of Theoretical Chemists
        Catalonian Network of Molecular Modeling
        Universitat de Barcelona
        Universitat Politecnica de Catalunya

MAILING ADDRESS

        Dr. Modesto Orozco
        Departament de Bioquimica i Biologia Molecular
        Facultat de Quimica
        Universitat de Barcelona
        Marti i Franques 1
        Barcelona 08028
        Spain

REGISTRATION

        Fill the attached form, and return it by E-mail. It will be effective
        when the payment arrives

________________________________________________________________________________
________________________________________________________________________________

        Please complete in BLOCK CAPITALS:

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-- 
modesto