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<!DOCTYPE html>
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<meta name="description" content="Led by Dr. Maréchal, our group focuses on the modeling of systems at the interface between chemistry and biology.">
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<span>InSiliChem</span>
<br>
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<b class="is-visible">Molecular Modeling</b>
<b>Computational Chemistry</b>
<b>Software Development</b>
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<h2 class="wow fadeInUp animated" data-wow-delay=".6s">for the study and design of chemobiotechnological systems</h2>
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href="/about">Know more</a>
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<h2>The Mission</h2>
<p>Our mission is to develop and apply molecular modeling tools for the study and design of pharmacological and biotechnological systems.
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<h2>The focus</h2>
<p>We work on the modeling of a variety of fields mainly centered on the development of chemobiological hybdrids like <i>de novo</i> enzymes or drug design projects. In this aspect we work primarily on antipathogenic targets and recently orient our studies towards natural products.
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<h2>The Strategy</h2>
<p>In our research, we use a broad range of methods and combine them in multi-level platform. We also work intensively on developing our own tools including new docking approaches and molecular builders. Our expertise range from Homology Modeling, Molecular Dynamics, QM/MM, protein-ligand docking approaches. We also actively participate in the development of new tools to deal with metallic moieties in biological system.
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<h2>Briefly...</h2>
<p style="text-align:justify">Led by Prof. Jean-Didier Maréchal <a href='/cv_jdmarechal_web_2020.pdf' target='_blank' >(cv)</a>, InSiliChem is a team that focuses on the modeling of systems at the interface between <strong>chemistry and biology</strong>. We have a broad series of interests but our primarily fields of research are the development of new chemobiological hybrids (e.g. artificial enzymes, metallopeptides, biomarkers) and the identification of bioactive compounds and the study of their pharmacological profiles (e.g. screening of natural compounds against therapeutic drugs, prediction of P450 metabolims). One of the particularity of the group is to also focus on metal mediated processes. <br /> Our work is sustained by a large number of methods from protein-ligand docking to QM/MM but we also intensively work on structural bioinformatics and computational chemistry methodological developments like a multi-scale platform, new analysing tools and a modular molecular sketcher called GaudiMM. Most of these efforts are performed using Python as a principal scripting language. <br /> We have a large network of collaborations worldwide both with experimental and theoretical groups leader in these fields.<br /></p>
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<h2 class="subtitle text-center" data-wow-delay=".3s">OUR LATEST PUBLICATIONS</h2>
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<img src="http://www.insilichem.com/images/publications/cotchico2018.png" class="pub-pic" alt="image-paper">
</div>
<h5 class="media-heading">Molecular Modeling for Artificial Metalloenzyme Design and Optimization</h5>
<h7>L. Cotchico, et al.</h7>
<p>Acc. Chem. Res., 2020 (Q1, IF: 21.661)</p>
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<img src="http://www.insilichem.com/images/publications/jose2019.jpg" class="pub-pic" alt="image-paper">
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<h5 class="media-heading">GPathFinder: Identification of Ligand-Binding Pathways by a Multi-Objective Genetic Algorithm</h5>
<h7>J.E. Sánchez-Aparicio, et al.</h7>
<p>Int. J. Mol. Sci, 2019 (Q2, IF: 4.183)</p>
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<a href="https://doi.org/10.3390/ijms20133155" target="_blank">
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<img src="http://www.insilichem.com/images/publications/sciortino2019.jpg" class="pub-pic" alt="image-paper">
</div>
<h5 class="media-heading">Computational insight into the interaction of oxaliplatin with insulin</h5>
<h7>G. Sciortino, et al.</h7>
<p>Metallomics, 2019 (Q2, IF: 3.571)</p>
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<img src="http://www.insilichem.com/images/publications/gantulga2019.jpg" class="pub-pic" alt="image-paper">
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<h5 class="media-heading">Microsolvation and Encapsulation Effects on Supramolecular Catalysis: C−C Reductive Elimination inside [Ga4L6]12- Metallocage</h5>
<h7>G. Norjmaa, et al.</h7>
<p>JACS, 2019 (Q1, IF: 14.695)</p>
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<img src="http://www.insilichem.com/images/publications/sciortino2019_inchem.jpg" class="pub-pic" alt="image-paper">
</div>
<h5 class="media-heading">Validation and Applications of Protein–Ligand Docking Approaches Improved for Metalloligands with Multiple Vacant Sites</h5>
<h7>G. Sciortino, et al.</h7>
<p>Inor. Chem., 2019 (Q1, IF: 4.850)</p>
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<a href="https://doi.org/10.1021/acs.inorgchem.8b02374" target="_blank">
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<h5 class="media-heading">An Artificial Heme Enzyme for Cyclopropanation Reactions</h5>
<h7>L. Villarino, et al.</h7>
<p>Angewandte, 2018 (Q1, IF: 12.257)</p>
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