- From enzymatic function to drug discovery -
We are a research group focused on the use of multiscale molecular modeling to understand function and inhibition of pharmaceutically relevant enzymes and functionalized nanoparticles. Within the group, computational insights are fully integrated with medicinal chemistry and molecular biology to design, synthesize and test promising compounds potentially endowed with the desired pharmacological effect to treat primarily cancer, neurological disorders and inflammatory-related diseases.
Enjoy your visit - and thanks for your interest !
Marco De Vivo & the group
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Dr. Marco De Vivo
1. Research Lab Director
Molecular Modeling & Drug Discovery Lab
Istituto Italiano di Tecnologia
Via Morego, 30 - Genoa (16163), Italy
Phone: +39 010 71781577
Email: marco.devivo @ iit.it
2. Research Associate
IAS-5 / INM-9
Forschungszentrum (FZJ) Jülich
Wilhelm-Johnen-Straße, (52428) Jülic, Germany
Opportunities to join my group:
JOIN US AND APPLY FOR A POSTODOC FELLOWSHIP:
Excellent candidates can apply for postdoctoral and PhD student positions to work with me and my group at the IAS-5 / INM-9 Computational Biomedicine, Forschungszentrum (FZJ) Jülich, Germany.
If interested and competitive, I will be glad to explore together the possibility to apply for a Humboldt Research Fellowship and work at the FZJ, under my supervision.
Check here for more opportunities and details.
Our latest stories:
-> New inhibitors for cancer - targeting topoisomerase II
Our new study in collaboration with Dr. C. Sissi at UniPd and Dr. A. Minarini at UniBo has been published in J. Med. Chem. - Link
We disclose novel Topoisomerase II poisons with promising antiproliferative activity:
-> Two-metal-ion architecture, expanded!
Our new study in collaboration with Dr. M. Marcia, at EMBL - Check it out!
We report on newly-identified structural elements for DNA and RNA processing in different enzymes.
This study has been published on Structure (Cell Press).
-> Pocket crosstalk analysis for extended MD trajectories!
Check out our newly developed method to analyze long MD trajectories and know about pocket formation, dynamics & allostery!
This method is published in ACS Central Science.
This study will be on the cover of the journal and has been highlighted in First Reactions ACS Central Science, "Toward Understanding “the Ways” of Allosteric Drugs", by R. Amaro 2017
-> Nanoparticles like proteins!
Check out our combined computational-experimental work in collaboration with Dr. Mancin and Rastrelli and Univ of Padova, on gold NPs for chemosensing. This study has just been published on Chem (Cell Press) ! - Link
It is the Cover Article!
-> Fighting melanoma!
Check out our new paper on J. Med. Chem. reporting the design and discovery of potent inhibitors of the enzyme Acid Ceramidase - Link
-> Opinions&Comments on "dynamic docking" for drug discovery in WIREs Computational Molecular Science, read "Recent advances in dynamic docking for drug discovery" - Link
-> A new paper just accepted on BBA - Molecular and Cell Biology of Lipids - Learn about how lid domain plasticity and lipid flexibility modulate enzyme specificity in human monoacylglycerol lipase (MAGL). - Link
-> Our latest paper on a new enzymatic mechanism for DNA and RNA polymerases is now in JACS spotlights and on the cover of JACS !
check this out: "Polymerases May Progress with the Help of Hydrogen Bonding", by Deirdre Lockwood (Ph.D.) - Link
-> Our new paper on Abl kinase, and its regulatory mechanism for activation loop autophosphorylation is now published in J. Chem. Theory Comput. - (Cover Article!) check it out! Link
-> Our new paper on SAM, a novel and efficient Self-Activated Mechanism for DNA and RNA polymerases, is now published in J. Am. Chem. Soc - check it out! Link
-> A new paper in collaboration with the IAS-5 / INM-9 Computational Biomedicine Institute at FZJ in Julich ! We looked at the catalysis of the Human Carnosinase Enzyme CN1 - an important target for drug discovery - Biochemistry - Link
-> A new article from Genna et al that explains an effective and cooperative mechanism for DNA repair by human DNA Polymerase-η. This paper has been just accepted on Nucleic Acids Res. - Link
Cover Article ! (April 7, 2016)
-> An informative Perspective on "Role of Molecular Dynamics and Related Methods in Drug Discovery", now published on J. Med. Chem. - Link
This Perspective is part of the special issue "Computational Methods for Drug Discovery and Design"
F1000 Prime Recommended (Click here)
-> Our communication on ChemMedChem explains the molecular bases for dual inhibition of FAAH and COX enzymes - Link
-> Our communication on ChemComm explains the boosted potency of F14512, a novel topoisomerase inhibitor that is currently in clinical trials to treat cancer - Check here
This article is on the back cover of the October issue of ChemComm!
-> Our article on PLoS Comput Biol presents a new structural enzymatic framework to regulate substrate specificity in lipid-degrading enzymes - Check here.
This article is on the cover of the June issue of Plos Comp Biol!
-> Our article published in the Accounts of Chemical Research and focused on mechanistic insights of two-metal-ion catalysis of pharmaceutically relevant enzymes is now online - Check here
-> Our study on the mechanism for anandamide hydrolysis in FAAH, which proposes a novel dual strategy for efficient enzyme-assisted amide bond cleavage via nitrogen inversion, has been accepted on J. Phys. Chem. B Check here
This article is part of the Special Issue: Prof. W.L. Jorgensen Festschrift)