#OnTheCover Mechanism of the Early Catalytic Events in the Collagenolysis by Matrix Metalloproteinase-1 (Karabencheva-Christova) onlinelibrary.wiley.com/doi/10.1002/cp… @tatyanak_lab

Congratulations to Dr. Sodiq O. Waheed on his successful Ph.D. Defense. We wish him all the best in his career ahead.

Our study "Can an External Electric Field Switch between Ethylene Formation and L-Arginine Hydroxylation in the Ethylene Forming Enzyme?" was published in the PCCP Physical Chemistry Chemical Physics journal and is available online. DOI:doi.org/10.1039/D3CP01…

Catalysis by KDM6 Histone Demethylases - A Synergy between the Non-Heme Iron(II) Center, Second Coordination Sphere, and Long-Range Interactions (Christov et al.) The Christov Lab onlinelibrary.wiley.com/doi/10.1002/ch…

#OnTheCover Catalysis by KDM6 Histone Demethylases - A Synergy between the Non-Heme Iron(II) Center, Second Coordination Sphere, and Long-Range Interactions (Christov) onlinelibrary.wiley.com/doi/10.1002/ch… The Christov Lab onlinelibrary.wiley.com/doi/10.1002/ch…

Take a look at our new study on "Catalysis by KDM6 Histone Demethylases – A Synergy between the Non-Heme Iron(II) Center, Second Coordination Sphere, and Long-Range Interactions" which was published in the Chemistry- A European Journal ChemEurJ: Chemistry - A European Journal. doi.org/10.1002/chem.2…

From Random to Rational: Improving Enzyme Design through Electric Fields, Second Coordination Sphere Interactions, and Conformational Dynamics pubs.rsc.org/en/Content/Art…

CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics pubs.acs.org/doi/10.1021/ac… Hugo Guterres #JCIM Vol63 Issue15 #compchem

AmberTools #AmberTools #AmberTools23 #Amber pubs.acs.org/doi/10.1021/ac… Vinícius Cruzeiro Andreas Goetz (@[email protected]) Tom Kurtzman Tyler Luchko Madushanka Manathunga A Adrian Roitberg 🏳️‍⚧️ Maria Nagan Nullius in verba #JCIM Vol63 Issue20 #ApplicationNotes

Inspired by questions from @JCLewisLab, Vyshnavi Vennelakanti applied a computational lens to some potential explanations for why non-heme Fe halogenases, despite their impressive repertoire, don’t fluorinate C–H bonds! Now in Inorganic Chemistry! doi.org/10.1021/acs.in…

The Unique Role of the Second Coordination Sphere to Unlock and Control Catalysis in Nonheme Fe(II)/2-Oxoglutarate Histone Demethylase KDM2A | Inorganic Chemistry pubs.acs.org/doi/10.1021/ac… Christov and co-workers Inorganic Chemistry #iron #nonheme #histone #lysine #demethylases #KDM2A #SCS

Take a look at our new study on "The Unique Role of the Second Coordination Sphere to Unlock and Control Catalysis in Nonheme Fe(II)/2-Oxoglutarate Histone Demethylase KDM2A" which was published in Inorganic Chemistry Inorganic Chemistry pubs.acs.org/doi/full/10.10…

Good news for MD fans: the CG #SIRAH force field is now available on #NAMD! Simulate larger systems, longer timescales seamlessly from #AMBER topologies Explore MD like never before. SIRAH Forcefield AMBER md TCBGUIUC Institut Pasteur Montevideo . go.acs.org/b7M

The 2024 #NobelPrize laureates in chemistry Demis Hassabis and John Jumper have successfully utilised artificial intelligence to predict the structure of almost all known proteins. In 2020, Hassabis and Jumper presented an AI model called AlphaFold2. With its help, they have

Check out our latest article on the Catalytic Mechanism of Variants of the Non-Heme Fe(II)/2-Oxoglutarate Dependent Ethylene-Forming Enzyme published in ACS Catalysis Midhun George Bathirjsr The Christov Lab #Nonheme #EFE #Variants pubs.acs.org/doi/10.1021/ac…

Explore our latest research article published in ChemEurJ: Chemistry - A European Journal on the Catalytic Mechanism of the KDM4A enzyme with various methylation states of H3 Histone substrates. sudheesh Devadas Midhun George Bathirjsr v.bhargav The Christov Lab #KDM4A #QMMM doi.org/10.1002/chem.2…

Don't miss Christo Z. Christov et al's recent article #ChemSciCovers #chemsky 'Revealing the nature of the second branch point in the catalytic mechanism of the Fe(ii)/2OG-dependent ethylene forming enzyme' 🔗 doi.org/10.1039/D4SC08…

Our latest research, featured on the Chemical Science cover, reveals the second branch point in the catalytic mechanism of the Fe(II)/2OG-dependent ethylene-forming enzyme using advanced QM/MM simulations. Bathirjsr Midhun George The Christov Lab Read: doi.org/10.1039/D5SC90…