Perspective on the current state-of-the-art of quantum computing for drug discovery applications
Computational chemistry is an essential tool in the pharmaceutical industry. Quantum
computing is a fast evolving technology that promises to completely shift the computational …
computing is a fast evolving technology that promises to completely shift the computational …
Dielectric continuum methods for quantum chemistry
JM Herbert - Wiley Interdisciplinary Reviews: Computational …, 2021 - Wiley Online Library
This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
Robust and efficient implicit solvation model for fast semiempirical methods
We present a robust and efficient method to implicitly account for solvation effects in modern
semiempirical quantum mechanics and force fields. A computationally efficient yet accurate …
semiempirical quantum mechanics and force fields. A computationally efficient yet accurate …
Solar energy-driven lignin-first approach to full utilization of lignocellulosic biomass under mild conditions
The lignin-first concept offers an opportunity to utilize the entire lignocellulosic biomass
efficiently. However, current conversion strategies rely on high-temperature hydrogenolysis …
efficiently. However, current conversion strategies rely on high-temperature hydrogenolysis …
Experimental and calculated electrochemical potentials of common organic molecules for applications to single-electron redox chemistry
HG Roth, NA Romero, DA Nicewicz - Synlett, 2016 - thieme-connect.com
Herein, we report half-peak potentials for over 180 organic substrates obtained via cyclic
voltammetry. These values are of great use in assessing the thermodynamics of an electron …
voltammetry. These values are of great use in assessing the thermodynamics of an electron …
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert… - Molecular …, 2015 - Taylor & Francis
A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …
q-Chem quantum chemistry program is provided, covering approximately the last seven …
Hydrogenase enzymes and their synthetic models: the role of metal hydrides
Hydrogenase enzymes efficiently process H2 and protons at organometallic FeFe, NiFe, or
Fe active sites. Synthetic modeling of the many H2ase states has provided insight into …
Fe active sites. Synthetic modeling of the many H2ase states has provided insight into …
Catalytic asymmetric hydrogen atom transfer: enantioselective hydroamination of alkenes
We report a highly enantioselective radical-based hydroamination of enol esters with
sulfonamides jointly catalyzed by an Ir photocatalyst, Brønsted base, and tetrapeptide thiol …
sulfonamides jointly catalyzed by an Ir photocatalyst, Brønsted base, and tetrapeptide thiol …
Chloride capture using a C–H hydrogen-bonding cage
Tight binding and high selectivity are hallmarks of biomolecular recognition. Achieving these
behaviors with synthetic receptors has usually been associated with OH and NH hydrogen …
behaviors with synthetic receptors has usually been associated with OH and NH hydrogen …
Rational design and atroposelective synthesis of N–N axially chiral compounds
The first catalytic asymmetric synthesis of N–N axially chiral compounds has been
accomplished via a quinidine catalyzed N-allylic alkylation reaction. These N–N axially …
accomplished via a quinidine catalyzed N-allylic alkylation reaction. These N–N axially …