09:00-09:30 |
Registration |
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09:30-09:45 |
Opening |
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09:45-10:45 |
Lecture |
Introduction to ab initio methods of quantum chemistry |
Prof. Krzysztof Woliński (UMCS) |
10:45-11:15 |
Coffee Break |
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11:15-12:15 |
Lecture |
Density Functional Theory - basic concepts and applications |
Prof. Ewa Brocławik (IKiFP PAN) |
12:15-13:15 |
Lecture |
Structural studies: geometry optimization and conformational analysis |
Prof. Piotr Borowski (UMCS) |
13:15-14:15 |
Lunch |
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14:15-15:00 |
Lecture |
Overview of PQS package |
Prof. Krzysztof Woliński (UMCS) |
15:45-16:15 |
Coffee Break |
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09:45-10:45 |
Lecture |
Computational IR spectroscopy |
Prof. Piotr Borowski (UMCS) |
10:45-11:15 |
Coffee Break |
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11:15-12:15 |
Lecture |
Electronic structure of bioactive transition metal centers - introduction |
Prof. Ewa Brocławik (IKiFP PAN) |
13:00-14:00 |
Lunch |
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14:30-15:30 |
Lecture |
Electronic structure of bioactive transition metal centers – advanced topics |
Prof. Ewa Brocławik (IKiFP PAN) |
15:30-16:00 |
Coffee Break |
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16:00-16:45 |
Lecture |
Introduction to molecular mechanics and dynamics |
Dr. Mateusz Drach (UMCS) |
19:00 |
Get together |
09:30-10:15 |
Lecture |
Computational treatment of intermolecular interactions |
Prof. Piotr Borowski (UMCS) |
11:00-11:30 |
Coffee Break |
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13:00-14:00 |
Lunch |
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14:45-15:30 |
Lecture |
Introduction to QSAR methodology. Analysis of anticancer and antimicrobial chemotherapeutics. |
Prof. Dorota Maciejewska (WUM) |
15:30-16:00 |
Coffee Break |
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16:00-16:45 |
Lecture |
CoMFA approach to pentamidine analog activities. |
Prof. Dorota Maciejewska (WUM) |
09:30-10:00 |
Welcome to ICM |
Maciej Remiszewski |
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11:30-12:30 |
Return to the IF PAN |
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12:30-13:30 |
Lunch |
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13:30-15:00 |
Introduction to XPS and its applications, spectra analysis of bioactive molecule, visit of XPS laboratory |
Dr. Laurent Nittler (IF PAN) |