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Molecular Modelling Group - UAMolecular Modeling Group
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Molecular Modeling Group
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Molecular Modelling Group - UA | molecular-modeling.dq.ua.pt Reviews
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Molecular Modeling Group
molecular-modeling.dq.ua.pt
Molecular Modeling Group, UA - HOME
http://molecular-modeling.dq.ua.pt/index.html
Welcome to the Molecular Modeling Group web page. The Molecular Modeling Group is located at University of Aveiro (Portugal) in the Department of Health Sciences. Room 30B.3.16. The Group also belongs to the Centre for Research in Ceramics and Composite Materials - CICECO. If you wish to contact the Molecular Modeling Group, here are the Contacts:. Email: vitor.felix@ua.pt. Direct number: 351 234 247 254. Through the PBX: 351 234 370 200 (ext. 22160). Fax: 351 234 401 597. Campus Universitario de Santiago.
Group Members
http://molecular-modeling.dq.ua.pt/group.html
Group Leader email: vitor.felix@ua.pt. PhD in Chemistry, Instituto Superior Técnico, Lisbon, Portugal (1993). Graduated in Applied Chemistry (Organic Chemistry), Faculdade de Ciências e Tecnologia - Universidade Nova de Lisboa, Lisbon, Portugal (1986). Associate Professor with Aggregation (2008-present). Auxiliary Invited Professor (1994-1997). Visiting Scientist at University of Reading, with Professor Michael Drew (1994 and 2001). April 2007- March 2013. Current projects: Molecular recognition of anion...
Publications
http://molecular-modeling.dq.ua.pt/publications.html
Recent and Representative Publications. Paulo J. Costa, Igor Marques, Vitor Felix "Interaction of a calix[4]arene derivative with a DOPC bilayer: biomolecular simulations towards chloride transport" Biochim. Biophys. Acta Biomembr. 1838, 890-901 (2014) LINK. Nicholas G. White, Paulo J. Costa, SÃlvia Carvalho, VÃtor FÃ lix, Paul Beer "Increased Halide Recognition Strength by Enhanced Intercomponent Preorganisation in Triazolium Containing [2]Rotaxane" Chem. Eur. J. 19, 17751-17765 (2013) LINK. James D....
Collaborations
http://molecular-modeling.dq.ua.pt/collaborations.html
Here we present the main collaborations of the Molecular Modeling group around the world. Professor Philip A. Gale. Univeristy of Southampton LINK. What we do: Molecular dynamics simulation of transmembrane anion transport by synthetic receptors. Professor Paul D. Beer. Department of Chemistry, University of Oxford LINK. What we do: Computational investigation of the functional properties and energetics of anion templated interlocked systems including rotaxanes, catenanes and interpenetrated capsules.
Resources
http://molecular-modeling.dq.ua.pt/resources.html
Our computational resources are composed of a Beowulf cluster with 24 CPUS respectively. The experimental X-ray diffraction structural studies are performed on a CCD diffractometer equipped with a low-temperature device. Our cluster, with 24 CPUS. Amber Website (8cpus vs. GPU, in ns/day). Our Results (8cpus in ns/day). 1160 vs. 368.2. 44 vs 49.9. 006 vs. 1.04. 594 vs. 20.70. 533 vs. 18.11. 167 vs. 5.19. 032 vs. insuf. mem. The Molecular Dynamics simulation studies are primarily carried out using the AMBER.
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Welcome to Molecular Microbiology News. Molecular-Microbiology.org is a Blog from microbiologists for microbiologists. We aim to keep the community updated on interesting publications, products and services within molecular microbiology. Have a look at the featured articles and reviews, discuss your ideas with us and sign in for the Molecular Microbiology News. Editor www.molecular-microbiology.org.
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Molecular Modelling Group - UA
X1f512; Group Wiki. X1f512; Cluster Resources. X1f512; Cluster Temperature. WELCOME TO THE WEBSITE OF THE. MOLECULAR MODELLING AND COMPUTATIONAL BIOPHYSICS GROUP. The Molecular Modelling and Computational Biophysics Group is focused in many research subjects intimatelly related with health sciences, taking advantage of an extensive know-how and expertise on molecular modelling techniques (comprising, but not limited to, Molecular Dynamics simulations and Quantum Mechanics Calculations). 351 234 247 254.
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Allows the description of the structure and properties of molecular systems using verious computational techniques and numerical methods. Molecular modeling can start from simple molecular systems, with a small numer of atoms, and can reach to complex systems with thousands of atoms, such as those of interest in life sciences. The techniques used correspond to the size and complexity of the particular system, the approach varying from quantum. The molecular modeling research group.
Groups
Skip to main navigation. Skip to 1st column. Skip to 2nd column. How to find us. Core and Computing Facilities. SIB PhD Training Network. Modelling / Data Mining. Logos, Photos, Videos. Fact Sheets, Brochures. The SIB Molecular Modelling Group. Group Leader: Olivier Michielin. The Molecular Modelling group (MMG) studies mechanisms of molecular recognition, in particular protein-protein or protein-small ligand interactions. The group develops and employs molecular modelling techniques such as homology...
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