CHARMM-GUI@CharmmGui

For the molecular modeling and simulation community

scholar.google.com/citations…
Joined November 2019
49 Photos and videos
99% CHARMM-GUI errors occur during PDB reading. Please check the following FAQ to resolve common errors: charmm-gui.org/?doc=faq#pdb_…
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doi.org/10.1021/acs.jcim.6c0…

CHARMM-GUI Covalent Ligand Docker as a Web-Based Molecular Docking Platform for Covalent Ligands

Abstract. Covalent inhibitor research is an emerging topic in drug discovery because of its superior performance in specificity and inhibition effects. Whi

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Comparative Analysis of Relative Ligand Binding Free Energy Simulation Methods: Amber-TI, GROMACS...

Abstract. Structure-based drug design has become increasingly important in the pharmaceutical industry for accelerating the discovery of effective drug can

pubs.acs.org
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[Jobs and Events] ORISE Fellowship in Computational Chemistry, Silver Spring, MD, USA: charmm-gui.org/?doc=jobs&vie…
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[Jobs and Events] Postdoctoral Position in computational biophysics & AI-driven research, University of Georgia, Athens, Georgia, USA: charmm-gui.org/?doc=jobs&vie…
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[Jobs and Events] Postdoctoral Positions in Computational Biophysics/Machine Learning, University Massachusetts, Amherst (Jianhan Chen's lab): charmm-gui.org/?doc=jobs&vie…
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[Jobs and Events] Postdoc position on AI-driven Biomolecular Research, FIU, Miami: charmm-gui.org/?doc=jobs&vie…
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[Jobs and Events] Postdoctoral Scholar in Computational Biophysics, University of California, Merced: charmm-gui.org/?doc=jobs&vie…
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Three things today: 1. Mycobacterial Lipid Modeler and its use in Membrane Builder 2. Modeler for missing residue modeling 3. FF-Converter with less memory use
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[Jobs and Events] PhD Position for New Methods for Drug Delivery to Mitochondria, Charles University, Prague, Czech Republic: charmm-gui.org/?doc=jobs&vie…
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Finally, 10,000 citations!!!
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Comparative Analysis of Relative Ligand Binding Free Energy Simulation Methods: Amber-TI, GROMACS-NETI, OpenMM-FEP, and BLaDE-MSLD: doi.org/10.64898/2026.04.22.…
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[Jobs and Events] Postdoc position on computational modeling and MD simulations, Florida International University: charmm-gui.org/?doc=jobs&vie…
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CGUI Martini Maker now fully supports the Martini 3 lipidomics FF.
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CGUI Ligand Docker: doi.org/10.1021/acs.jcim.6c0…

CHARMM-GUI Ligand Docker for Molecular Docking with Various Docking Programs

Abstract. Molecular docking aims to identify a biologically relevant binding pose of a ligand in the active site of a receptor. Reliable preparation of doc

pubs.acs.org
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CHARMM-GUI Hybrid ML/MM Builder: doi.org/10.1021/acs.jcim.6c0…

CHARMM-GUI Hybrid ML/MM Builder for Hybrid Machine Learning and Molecular Mechanical Modeling and...

Abstract. Recent advances in machine learning (ML) have enabled new developments in molecular dynamics simulation. Neural network potentials (NNPs) trained

pubs.acs.org
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[Jobs and Events] Postdoc in Computational Protein Design/Engineering, University of Mississippi, Oxford, MS: charmm-gui.org/?doc=jobs&vie…
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Support for CHARMM-GUI Infrastructure Upgrades CHARMM-GUI serves a growing research community, and demand is pushing our current server capacity to its limits. We are raising $150,000 to upgrade our infrastructure: charmm-gui.org/?doc=donation
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[Jobs and Events] Postdoctoral Researcher in Protein-Carbohydrate Modeling, University of Gdańsk, Poland: charmm-gui.org/?doc=jobs&vie…
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[Jobs and Events] Tenure Track Professor of Biomolecular Multiscale Modelling, University of Graz, Graz, Austria: charmm-gui.org/?doc=jobs&vie…
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