![Molecules | Free Full-Text | Identification Mechanism of BACE1 on Inhibitors Probed by Using Multiple Separate Molecular Dynamics Simulations and Comparative Calculations of Binding Free Energies Molecules | Free Full-Text | Identification Mechanism of BACE1 on Inhibitors Probed by Using Multiple Separate Molecular Dynamics Simulations and Comparative Calculations of Binding Free Energies](https://www.mdpi.com/molecules/molecules-28-04773/article_deploy/html/images/molecules-28-04773-g001.png)
Molecules | Free Full-Text | Identification Mechanism of BACE1 on Inhibitors Probed by Using Multiple Separate Molecular Dynamics Simulations and Comparative Calculations of Binding Free Energies
Mechanism of Vitamin D Receptor Ligand-Binding Domain Regulation Studied by gREST Simulations | Journal of Chemical Information and Modeling
![PDF] Crystal structure of equine serum albumin in complex with cetirizine reveals a novel drug binding site. | Semantic Scholar PDF] Crystal structure of equine serum albumin in complex with cetirizine reveals a novel drug binding site. | Semantic Scholar](https://d3i71xaburhd42.cloudfront.net/07ab4ef6e3f184ac550e166a03564ba4399184b2/3-Table1-1.png)
PDF] Crystal structure of equine serum albumin in complex with cetirizine reveals a novel drug binding site. | Semantic Scholar
![In situ monitoring of conformational changes of and peptide bindings to calmodulin on a 27 MHz quartz-crystal microbalance. | Semantic Scholar In situ monitoring of conformational changes of and peptide bindings to calmodulin on a 27 MHz quartz-crystal microbalance. | Semantic Scholar](https://d3i71xaburhd42.cloudfront.net/3c4860a4e98065a576accbff77e58a371a0af786/2-Figure1-1.png)
In situ monitoring of conformational changes of and peptide bindings to calmodulin on a 27 MHz quartz-crystal microbalance. | Semantic Scholar
![Synthesis, crystal structure, BSA binding and antibacterial studies of Ni(II) complexes derived from dithiocarbazate based ligands - ScienceDirect Synthesis, crystal structure, BSA binding and antibacterial studies of Ni(II) complexes derived from dithiocarbazate based ligands - ScienceDirect](https://ars.els-cdn.com/content/image/1-s2.0-S0020169322001001-gr1.jpg)
Synthesis, crystal structure, BSA binding and antibacterial studies of Ni(II) complexes derived from dithiocarbazate based ligands - ScienceDirect
![Crystal Structure, Exogenous Ligand Binding, and Redox Properties of an Engineered Diiron Active Site in a Bacterial Hemerythrin | Inorganic Chemistry Crystal Structure, Exogenous Ligand Binding, and Redox Properties of an Engineered Diiron Active Site in a Bacterial Hemerythrin | Inorganic Chemistry](https://pubs.acs.org/cms/10.1021/ic401632x/asset/images/medium/ic-2013-01632x_0010.gif)
Crystal Structure, Exogenous Ligand Binding, and Redox Properties of an Engineered Diiron Active Site in a Bacterial Hemerythrin | Inorganic Chemistry
![Computational model for lipid binding regions in phospholipase (Ves a 1) from Vespa venom | Scientific Reports Computational model for lipid binding regions in phospholipase (Ves a 1) from Vespa venom | Scientific Reports](https://media.springernature.com/full/springer-static/image/art%3A10.1038%2Fs41598-023-36742-9/MediaObjects/41598_2023_36742_Fig1_HTML.png)
Computational model for lipid binding regions in phospholipase (Ves a 1) from Vespa venom | Scientific Reports
![Frontiers | Structural Analysis on the Severe Acute Respiratory Syndrome Coronavirus 2 Non-structural Protein 13 Mutants Revealed Altered Bonding Network With TANK Binding Kinase 1 to Evade Host Immune System Frontiers | Structural Analysis on the Severe Acute Respiratory Syndrome Coronavirus 2 Non-structural Protein 13 Mutants Revealed Altered Bonding Network With TANK Binding Kinase 1 to Evade Host Immune System](https://www.frontiersin.org/files/Articles/789062/fmicb-12-789062-HTML/image_m/fmicb-12-789062-g001.jpg)
Frontiers | Structural Analysis on the Severe Acute Respiratory Syndrome Coronavirus 2 Non-structural Protein 13 Mutants Revealed Altered Bonding Network With TANK Binding Kinase 1 to Evade Host Immune System
![Learning protein-ligand binding affinity with atomic environment vectors | Journal of Cheminformatics | Full Text Learning protein-ligand binding affinity with atomic environment vectors | Journal of Cheminformatics | Full Text](https://media.springernature.com/lw685/springer-static/image/art%3A10.1186%2Fs13321-021-00536-w/MediaObjects/13321_2021_536_Fig9_HTML.jpg)
Learning protein-ligand binding affinity with atomic environment vectors | Journal of Cheminformatics | Full Text
![Crystals | Free Full-Text | The Atomistic Understanding of the Ice Recrystallization Inhibition Activity of Antifreeze Glycoproteins Crystals | Free Full-Text | The Atomistic Understanding of the Ice Recrystallization Inhibition Activity of Antifreeze Glycoproteins](https://pub.mdpi-res.com/crystals/crystals-13-00405/article_deploy/html/images/crystals-13-00405-ag.png?1677749572)
Crystals | Free Full-Text | The Atomistic Understanding of the Ice Recrystallization Inhibition Activity of Antifreeze Glycoproteins
![Antibiotics | Free Full-Text | Repurposing α-Adrenoreceptor Blockers as Promising Anti-Virulence Agents in Gram-Negative Bacteria Antibiotics | Free Full-Text | Repurposing α-Adrenoreceptor Blockers as Promising Anti-Virulence Agents in Gram-Negative Bacteria](https://pub.mdpi-res.com/antibiotics/antibiotics-11-00178/article_deploy/html/images/antibiotics-11-00178-g001.png?1643445343)
Antibiotics | Free Full-Text | Repurposing α-Adrenoreceptor Blockers as Promising Anti-Virulence Agents in Gram-Negative Bacteria
![Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics | Journal of Chemical Information and Modeling Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics | Journal of Chemical Information and Modeling](https://pubs.acs.org/cms/10.1021/acs.jcim.9b00843/asset/images/large/ci9b00843_0001.jpeg)
Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics | Journal of Chemical Information and Modeling
![Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics | Journal of Chemical Information and Modeling Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics | Journal of Chemical Information and Modeling](https://pubs.acs.org/cms/10.1021/acs.jcim.9b00843/asset/images/large/ci9b00843_0016.jpeg)