QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic ReactionAre different stoichiometries feasible for complexes between lymphotoxin-alpha and tumor necrosis factor receptor 1?How maltose influences structural changes to bind to maltose-binding protein: results from umbrella sampling simulation.Atom Tunneling in Chemistry.Catalytic Mechanism of Salicylate Dioxygenase: QM/MM Simulations Reveal the Origin of Unexpected Regioselectivity of the Ring Cleavage.Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H2O2 → H2O + OH.Formation of the prebiotic molecule NH2CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations.Reaction mechanism of the bicopper enzyme peptidylglycine α-hydroxylating monooxygenaseA New Tabu-Search-Based Algorithm for Solvation of Proteins.A Quadratically-Converging Nudged Elastic Band Optimizer.Atom tunnelling in the reaction NH3+ + H2 → NH4+ + H and its astrochemical relevance.Human epidermal growth factor receptor (EGFR) aligned on the plasma membrane adopts key features of Drosophila EGFR asymmetry.Carbonylation of alkyl halides with [Fe(CO)3(NO)]-: in silico identification of a common intermediate.Umbrella integration in two or more reaction coordinates.Path length determines the tunneling decay of substituted carbenes.Ectodomain orientation, conformational plasticity and oligomerization of ErbB1 receptors investigated by molecular dynamics.On the Accessible Reaction Channels of Vinyl Gold(I) Species: π- and σ-Pathways.An Aluminum Fluoride Complex with an Appended Ammonium Salt as an Exceptionally Active Cooperative Catalyst for the Asymmetric Carboxycyanation of Aldehydes.Synergistic Substrate and Oxygen Activation in Salicylate Dioxygenase Revealed by QM/MM Simulations.Activation and protonation of dinitrogen at the FeMo cofactor of nitrogenase.C(sp3 )-H Bond Activation by Vinylidene Gold(I) Complexes: A Concerted Asynchronous or Stepwise Process?Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory.Rate constants from instanton theory via a microcanonical approach.Superlinearly converging dimer method for transition state search.High Oxidation State Molybdenum N-Heterocyclic Carbene Alkylidyne Complexes: Synthesis, Mechanistic Studies, and Reactivity.Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations.Instanton rate constant calculations close to and above the crossover temperature.Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H2S → H2 + HS in the Interstellar Medium.Double Regioselective Asymmetric C-Allylation of Isoxazolinones: Iridium-Catalyzed N-Allylation Followed by an Aza-Cope Rearrangement.Erratum: "Reaction rates and kinetic isotope effects of H2 + OH → H2O + H" [J. Chem. Phys. 144, 174303 (2016)].Umbrella integration with higher-order correction terms.The Lewis Pair Polymerization of Lactones Using Metal Halides and N-Heterocyclic Olefins: Theoretical Insights.Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding.Nudged-elastic band used to find reaction coordinates based on the free energy.Asymmetric Ketone Reduction by Imine Reductases.An algorithm to find minimum free-energy paths using umbrella integration.Locating Instantons in Many Degrees of Freedom.DL-FIND: an open-source geometry optimizer for atomistic simulations.Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration".Ammonia production at the FeMo cofactor of nitrogenase: results from density functional theory.
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Q29396026-9F6B37C7-C9C6-4B90-A730-528FE0EBE1AEQ34262443-6BD75CA0-B8DD-44C9-84BF-33D290E9D1E5Q38322199-6C2F000A-12D9-4914-88D2-4F8EE92FE841Q38779920-94033D9B-1944-43A1-BA6E-E6CCB8F923DEQ38818871-2E818E85-9BA6-42FE-8ABB-C70050A67675Q39154415-704DFB0E-A815-4A3C-B445-D12F8D0CB422Q39300106-9EC65318-1F83-4693-BFFF-4355D2160872Q39661402-96884C09-2A69-485C-B60D-1F78850A933BQ40295701-E8690891-13EF-4403-A006-CE785A7D3B70Q40302837-C45026CB-AEB0-4D78-ACC3-E29BCE59C170Q41832810-136C2E96-4100-47C3-9A64-F0CDBA924113Q41840132-9C4385A3-FE4F-4750-814D-28AD4D0B71DBQ44137198-19F70380-77AA-43BC-8DE4-BB8B814A8069Q45255142-AB49920A-39CC-4264-A3A6-2F82BEEEE7BBQ45374494-C5E9FCAC-FB5C-4CF5-973C-D48BEFB70AE2Q46030232-809FDA5C-0728-4704-B4AE-04333D7414EDQ46354325-0314ECFC-6134-46C4-AA49-C94FFC102968Q46411125-ABA05DB1-2DF9-499F-A97C-145B7113DCE0Q46635361-C18A1042-5AAD-422C-B1BD-6EAC57A47B4FQ46756746-266136FA-5B40-4D5C-B25A-9170406EB4E0Q47663239-CFCF88C0-716E-45DB-80CD-0DE0C6EA9FFCQ47721172-C769133F-7D24-4AEA-99FB-77B5526B9A41Q47962823-F9DC5FB1-60CE-44A6-AC03-B801EE14F3EAQ47980716-352D33C8-220B-4D0C-A9B4-36CF432FA5A5Q48103349-EB485F8A-BCB4-457F-A110-5B5605B2D448Q48163131-BA48C5D9-7316-4C56-A1E4-C0EB05B48050Q48193615-D95D04A4-A919-4BA9-904E-84E4C38DB2A8Q48210904-3962BB16-040E-41B6-82FE-F854680A6C2AQ48283407-0C0178F6-C5EB-4DA5-AC4C-59A611552093Q48311561-3D4524F6-7C1A-4429-AA9A-E0134C46EE45Q49118107-5E7486CE-06D1-4F2D-B459-B47E3CDED9D4Q49805798-30DD6792-B92F-4D44-95B1-3974C23821F5Q51016724-C4572DBD-2420-4685-8C99-C68127E9BE7DQ51109755-F4A3D3DB-AD81-4CE9-B1FC-D2F4CF210221Q51289611-4068A2D8-94C3-4E12-BE82-C33B22B6301AQ51340438-AEB426B1-5901-47B6-82B6-B4A3B2A0F511Q51596144-AB2AEBA1-FCA9-48E9-A3BB-E70C3CEA58E2Q51807949-D8232F83-AB67-432D-8C64-8453CD081595Q52994015-758CA9C9-35FC-4A64-9CBC-0450D73ED3CBQ53570349-E1111FC7-092E-42EB-8048-1B4CEF2A7302
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description
químicu austriacu
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researcher ORCID ID = 0000-0001-6178-7669
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scheikundige uit Oostenrijk
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österreichischer Chemiker
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
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Johannes Kästner
@es
Johannes Kästner
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Johannes Kästner
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P106
P1412
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P214
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P27
P31
P496
0000-0001-6178-7669
P569
1978-01-01T00:00:00Z
P735
P7859
viaf-6002010