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chemstructo @chemstructo

Scientists and science enthusiasts in the fields of #structuralbiology, #biochemistry, #chemistry, #physics, #biology, and #drugdiscovery.

Joined April 2023
  • Tweets 36
  • Following 12
  • Followers 7
36 Photos and videos
Normal mode of the beta-2-adrenoceptor (PDB: 5x7d) showing some of the possible global dynamics of this protein #science #molecularmodelling #dynamics #protein #scicomm #sciart #phd #postdoc #biochemistry #gpcr #chemistry #lifescience #biology #structuralbiology
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Elastic Network Model (ENM) for the beta-2-adrenergic receptor. This type of coarse-grained model is a simple way of exploring protein structural dynamics PDB used: 5x7d #science #scicomm #biochemistry #chemistry #biology #lifescience #phd #postdoc #sciart #molecularmodelling
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Reaction between carbon dioxide and hydroxide ion via semiempirical QM method using water solvation model. One method for carbon capture is by "wet-scrubbing" air with an alkaline solution. #science #scicomm #chemistry #phd #postdoc #carbon #molecularmodelling #quantumchemistry
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Top 10 binding poses from molecular docking of the drug Venetoclax to its target protein, Bcl-2 Venetoclax promotes apoptosis (programmed cell death) of certain types of cancer cells PDB: 6o0k #science #drugdiscovery #scicomm #phdlife #biochemistry #chemistry #PhD #postdoc
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In situ molecular dynamics of the drug venetoclax in the binding site of its target protein, Bcl-2. Protein atoms were fixed to see how the ligand explores the experimentally determined binding pocket. #science #scicomm #sciart #drugdiscovery #chemistry #biochemistry #lifescience
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X-Ray crystal structure (PDB: 1HZH) of an immunoglobulin G (Ig G) antibody that targets and neutralizes an HIV antigen Reference: (2001) Science 293: 1155-1159 #structuralbiology #science #antibody #scicomm #sciart #biochemistry #chemistry #phd #postdoc #lifescience #molecule
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Molecular docking of the inverse-agonist carazolol (colored in magenta) to the β2 adrenoreceptor (PDB: 5X7D). Top three docked poses are shown in relation to the crystallized ligand (which is shown midway through the video). #science #scicomm #sciart #docking #chemistry #PhD
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The structure of Human olfactory receptor OR51E2 was recently solved (PDB: 8F76) by cryo-EM, and it is one of ~400 related receptors that are involved in our sense of smell (olfaction). Reference: (2023) Nature 615: 742-749 #science #structuralbiology #biochemistry #chemistry
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Molecular dynamics simulation for folding of the 10-residue peptide, Chignolin. Implicit solvation. #chemistry #moleculardynamics #modelling #science #biochemistry #lifescience #proteinfolding #dynamics #phd #postdoc #phdlife #postdoclife #sciart #scicomm #molecule #molecular
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Formation of calcium carbonate complex from the free carbonate and calcium ions. Optimization via semi-empirical QC with water solvation model. #chemistry #quantumchemistry #modelling #science #biochemistry #lifescience #materialsscience #phd #postdoc
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X-Ray structure of a segment of DNA (PDB: 1BNA) Ref: (1981) Proc Natl Acad Sci U S A 78: 2179-2183 #structuralbiology #chemistry #biochemistry #lifescience #phd #postdoc #biology #scicomm #sciart
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Walden inversion reaction between hydroxide and chloromethane. A classic example of an SN2 nucleophilic substitution reaction. Semi-empirical quantum chemical optimization used to model this reaction. #science #chemistry #phd #postdoc #scicomm #sciart #biochemistry #compchem
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C240 Fullerene shown with delocalized electrons. Amazing that fullerenes can actually be found in nature! #science #scicomm #sciart #chemistry #phd #postdoc
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Tag cloud (word cloud) showing prevalence of author last name in articles published in Nature with "NMR" in the title or abstract. #scicomm #sciart #nmrspectroscopy #lifescience #postdoc #phd #biochemistry #structuralbiology #chemistry
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Semi-empirical quantum chemical geometry optimization of a histidine-porphyrin complex. Note the formation of the bond between the central iron and the histidine nitrogen. #science #chemistry #biochemistry #sciart #scicomm #quantumchemistry #computationalchemistry #phd #postdoc
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Rat liver vault particle (PDB: 4V60). Reference: (2009) Science 323: 384-388 #science #sciart #scicomm #chemistry #biochemistry #biology #xraycrystallography #phd #postdoc #lifescience
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Buckminsterfullerene (C60). Bond orders shown as delocalized electrons. #science #chemistry #phd #postdoc #scicomm #sciart
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Sampling of different bound conformations of ATP in the binding site of Ribonuclease A using Monte Carlo approach. Note that the receptor (RNase) was fixed and only the ligand was allowed to sample different conformations. PDB:2W5I used in the simulation.
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In vacuo semi-empirical quantum chemical optimization of lysine. Plot shows the system energy with each optimization step until convergence.
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A beta-Lactamase In Complex With Benzylpenicillin (PDB:1IYQ). Ref: (2002) J Biol Chem 277: 46601-46608 #structuralbiology #drugdiscovery #scicomm #phd #postdoc #chemistry #biochemistry
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