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Quantum Chemical-Based Protocol for the Rational Design of Covalent Inhibitors
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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QM/MM Methods for Biomolecular Systems
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Therapeutic Targeting of Oncogenic K‐Ras by a Covalent Catalytic Site Inhibitor
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Selective Inhibition of Mutant Ras Protein through Covalent Binding
inferredcites →https://doi.org/10.1002/anie.201502142openalex-snapshot
Covalent‐Allosteric Kinase Inhibitors
inferredcites →https://doi.org/10.1002/jcc.23136openalex-snapshot
CovalentDock: Automated covalent docking with parameterized covalent linkage energy estimation and molecular geometry constraints
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Vinyl sulfones: Synthetic preparations and medicinal chemistry applications
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α‐Versus β‐carbon nucleophilic attack in vinylic substitution
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A Fast Flexible Docking Method using an Incremental Construction Algorithm
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Next-Generation Covalent Irreversible Kinase Inhibitors in NSCLC: Focus on Afatinib
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Targeted covalent drugs of the kinase family
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Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase
inferredcites →https://doi.org/10.1016/s0022-2836(95)80037-9openalex-snapshot
Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation
inferredcites →https://doi.org/10.1016/s0166-1280(03)00285-9openalex-snapshot
QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis
inferredcites →https://doi.org/10.1016/s0263-7855(96)00043-4openalex-snapshot
DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package
inferredcites →https://doi.org/10.1021/ar900048qopenalex-snapshot
Recent Advances in Our Mechanistic Understanding of SNV Reactions
inferredcites →https://doi.org/10.1021/ci500681ropenalex-snapshot
DOCKTITE—A Highly Versatile Step-by-Step Workflow for Covalent Docking and Virtual Screening in the Molecular Operating Environment
inferredcites →https://doi.org/10.1021/cr010182vopenalex-snapshot
Irreversible Inhibitors of Serine, Cysteine, and Threonine Proteases
inferredcites →https://doi.org/10.1021/cr950025uopenalex-snapshot
Cysteine Proteases and Their Inhibitors
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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
inferredcites →https://doi.org/10.1021/ja058320bopenalex-snapshot
Crystal Structures of Salinosporamide A (NPI-0052) and B (NPI-0047) in Complex with the 20S Proteasome Reveal Important Consequences of β-Lactone Ring Opening and a Mechanism for Irreversible Binding
inferredcites →https://doi.org/10.1021/ja401221bopenalex-snapshot
Electrophilic Fragment-Based Design of Reversible Covalent Kinase Inhibitors
inferredcites →https://doi.org/10.1021/ja508258topenalex-snapshot
Structural, Kinetic, and Docking Studies of Artificial Imine Reductases Based on Biotin–Streptavidin Technology: An Induced Lock-and-Key Hypothesis
inferredcites →https://doi.org/10.1021/ja711043xopenalex-snapshot
On the Origin of the Stabilization of the Zwitterionic Resting State of Cysteine Proteases: A Theoretical Study
inferredcites →https://doi.org/10.1021/ja981792oopenalex-snapshot
Vinyl Sulfonate Esters and Vinyl Sulfonamides: Potent, Irreversible Inhibitors of Cysteine Proteases
inferredcites →https://doi.org/10.1021/jm00017a002openalex-snapshot
Vinyl Sulfones as Mechanism-Based Cysteine Protease Inhibitors
inferredcites →https://doi.org/10.1021/jm3013932openalex-snapshot
Docking-Based Virtual Screening of Covalently Binding Ligands: An Orthogonal Lead Discovery Approach
inferredcites →https://doi.org/10.1021/jm301424dopenalex-snapshot
Inhibition of Rhodesain as a Novel Therapeutic Modality for Human African Trypanosomiasis
inferredcites →https://doi.org/10.1021/jm400404vopenalex-snapshot
CROSS: An Efficient Workflow for Reaction-Driven Rescaffolding and Side-Chain Optimization Using Robust Chemical Reactions and Available Reagents
inferredcites →https://doi.org/10.1021/jm501412aopenalex-snapshot
Chemical and Computational Methods for the Characterization of Covalent Reactive Groups for the Prospective Design of Irreversible Inhibitors
inferredcites →https://doi.org/10.1021/jm800498eopenalex-snapshot
Beyond Picomolar Affinities: Quantitative Aspects of Noncovalent and Covalent Binding of Drugs to Proteins
inferredcites →https://doi.org/10.1021/jp711287copenalex-snapshot
Atomistic Insights into the Inhibition of Cysteine Proteases: First QM/MM Calculations Clarifying the Regiospecificity and the Inhibition Potency of Epoxide- and Aziridine-Based Inhibitors
inferredcites →https://doi.org/10.1021/jp803538uopenalex-snapshot
Electron Transfer in the P450cam/PDX Complex. The QM/MM e-Pathway
inferredcites →https://doi.org/10.1023/a:1007907728892openalex-snapshot
QXP: Powerful, rapid computer algorithms for structure-based drug design
inferredcites →https://doi.org/10.1038/nchem.1244openalex-snapshot
Taking Ockham's razor to enzyme dynamics and catalysis
inferredcites →https://doi.org/10.1038/nchembio.1666openalex-snapshot
Covalent docking of large libraries for the discovery of chemical probes
inferredcites →https://doi.org/10.1038/nrd4389openalex-snapshot
Drugging the undruggable RAS: Mission Possible?
inferredcites →https://doi.org/10.1039/b508541aopenalex-snapshot
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
inferredcites →https://doi.org/10.1039/c1cc16178dopenalex-snapshot
Proteomic profiling and potential cellular target identification of K11777, a clinical cysteine protease inhibitor, in Trypanosoma brucei
inferredcites →https://doi.org/10.1039/c4ob01412jopenalex-snapshot
Preparation, anti-trypanosomal activity and localisation of a series of dipeptide-based vinyl sulfones
inferredcites →https://doi.org/10.1039/c5nj00368gopenalex-snapshot
Vinyl sulfone building blocks in covalently reversible reactions with thiols
inferredcites →https://doi.org/10.1039/p29930000799openalex-snapshot
COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1074/jbc.m109.014340openalex-snapshot
Vinyl Sulfones as Antiparasitic Agents and a Structural Basis for Drug Design
inferredcites →https://doi.org/10.1103/physreva.38.3098openalex-snapshot
Density-functional exchange-energy approximation with correct asymptotic behavior
inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
inferredcites →https://doi.org/10.1111/ejh.12749openalex-snapshot
A practical review on carfilzomib in multiple myeloma
inferredcites →https://doi.org/10.2174/156802611798281320openalex-snapshot
Proteasome Structure, Function, and Lessons Learned from Beta-Lactone Inhibitors
inferredcites →https://doi.org/10.4155/fmc.10.21openalex-snapshot
Strategies for Discovering and Derisking Covalent, Irreversible Enzyme Inhibitors
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Design and SAR Analysis of Covalent Inhibitors Driven by Hybrid QM/MM Simulations
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Modeling Covalent Protein-Ligand Interactions
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Reaction mechanisms of substrate and inhibitor with ns2b/ns3 serine protease of zika virus by mm and qm/mm simulations
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