Daniel Roston

Bio‐Inspired Transition Metal–Organic Hydride Conjugates for Catalysis of Transfer Hydrogenation: Experiment and Theory

Engineering an efficient and enantioselective enzyme for the Morita–Baylis–Hillman reaction

Bio‐Inspired Catalytic Imine Reduction by Rhodium Complexes with Tethered Hantzsch Pyridinium Groups: Evidence for Direct Hydride Transfer from Dihydropyridine to Metal‐Activated Substrate

The Golden Age of Transfer Hydrogenation

Connecting Protein Conformational Dynamics with Catalytic Function As Illustrated in Dihydrofolate Reductase

Insights into Catalytic Hydrolysis of Organophosphate Warfare Agents by Metal–Organic Framework NU-1000

Metal–ligand interactions in drug design

Deep Eutectic Solvents: A Review of Fundamentals and Applications

Nanostructure, hydrogen bonding and rheology in choline chloride deep eutectic solvents as a function of the hydrogen bond donor

Design and optimization of enzymatic activity in a de novo β‐barrel scaffold

Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications

Nanomaterials with enzyme-like characteristics (nanozymes): next-generation artificial enzymes (II)

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)

Natural Deep Eutectic Solvents: Properties, Applications, and Perspectives

DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters

Reactive Oxygen Species (ROS)-Based Nanomedicine

Quantifying the Mechanism of Phosphate Monoester Hydrolysis in Aqueous Solution by Evaluating the Relevant Ab Initio QM/MM Free-Energy Surfaces

Protein Flexibility and Stiffness Enable Efficient Enzymatic Catalysis

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

Concerted versus Stepwise Mechanism in Thymidylate Synthase

QM/MM Analysis of Transition States and Transition State Analogues in Metalloenzymes

Kinetic isotope effects as a probe of hydrogen transfers to and from common enzymatic cofactors

Hydrogen Donor–Acceptor Fluctuations from Kinetic Isotope Effects: A Phenomenological Model

A Critical Test of the “Tunneling and Coupled Motion” Concept in Enzymatic Alcohol Oxidation

Leaving Group Ability Observably Affects Transition State Structure in a Single Enzyme Active Site

Isotope Effects as Probes for Enzyme Catalyzed Hydrogen-Transfer Reactions

Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB Based Models

Substrate and Transition State Binding in Alkaline Phosphatase Analyzed by Computation of Oxygen Isotope Effects

Elusive transition state of alcohol dehydrogenase unveiled