Advances in clayff molecular simulation of layered and nanoporous materials and their aqueous interfaces
RT Cygan, JA Greathouse… - The Journal of Physical …, 2021 - ACS Publications
As a general-purpose force field for molecular simulations of layered materials and their fluid
interfaces, Clayff continues to see broad usage in atomistic computational modeling for …
interfaces, Clayff continues to see broad usage in atomistic computational modeling for …
De novo design of potent and selective mimics of IL-2 and IL-15
We describe a de novo computational approach for designing proteins that recapitulate the
binding sites of natural cytokines, but are otherwise unrelated in topology or amino acid …
binding sites of natural cytokines, but are otherwise unrelated in topology or amino acid …
Quantum interference, graphs, walks, and polynomials
In this paper, we explore quantum interference (QI) in molecular conductance from the point
of view of graph theory and walks on lattices. By virtue of the Cayley–Hamilton theorem for …
of view of graph theory and walks on lattices. By virtue of the Cayley–Hamilton theorem for …
Synthesis of carbon nanotubes by the laser ablation method: Effect of laser wavelength
The effect of laser wavelength on single‐wall carbon nanotubes synthesis yield and their
properties was studied. A double‐pulse Nd: YAG laser, working at a wavelength of 355 or …
properties was studied. A double‐pulse Nd: YAG laser, working at a wavelength of 355 or …
Comprehensive computational design of ordered peptide macrocycles
Mixed-chirality peptide macrocycles such as cyclosporine are among the most potent
therapeutics identified to date, but there is currently no way to systematically search the …
therapeutics identified to date, but there is currently no way to systematically search the …
Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites
Despite recent success in computational design of structured cyclic peptides, de novo
design of cyclic peptides that bind to any protein functional site remains difficult. To address …
design of cyclic peptides that bind to any protein functional site remains difficult. To address …
Quantum chemical calculations with the inclusion of nonspecific and specific solvation: asymmetric transfer hydrogenation with bifunctional ruthenium catalysts
PA Dub, T Ikariya - Journal of the American Chemical Society, 2013 - ACS Publications
Details of the mechanism of asymmetric transfer hydrogenation of ketones catalyzed by two
chiral bifunctional ruthenium complexes,(S)-RuH [(R, R)-OCH (Ph) CH (Ph) NH2](η6 …
chiral bifunctional ruthenium complexes,(S)-RuH [(R, R)-OCH (Ph) CH (Ph) NH2](η6 …
[HTML][HTML] Modeling charge transport in high-mobility molecular semiconductors: Balancing electronic structure and quantum dynamics methods with the help of …
T Nematiaram, A Troisi - The Journal of chemical physics, 2020 - pubs.aip.org
Computing the charge mobility of molecular semiconductors requires a balanced set of
approximations covering both the electronic structure of the Hamiltonian parameters and the …
approximations covering both the electronic structure of the Hamiltonian parameters and the …
Designing workflows for materials characterization
Experimental science is enabled by the combination of synthesis, imaging, and functional
characterization organized into evolving discovery loop. Synthesis of new material is …
characterization organized into evolving discovery loop. Synthesis of new material is …
S··· O and S··· N sulfur bonding interactions in protein–ligand complexes: Empirical considerations and scoring function
MR Koebel, A Cooper, G Schmadeke… - Journal of Chemical …, 2016 - ACS Publications
Sulfur bonding interactions between organosulfur compounds and proteins were examined
using crystal structures deposited to-date in the PDB. The data was analyzed as a function of …
using crystal structures deposited to-date in the PDB. The data was analyzed as a function of …