Heat flux for many-body interactions: corrections to LAMMPS
The virial stress tensor-based instantaneous heat flux, which is used by LAMMPS, is only
valid for the small subset of simulations that contain only pairwise interactions. For systems …
valid for the small subset of simulations that contain only pairwise interactions. For systems …
Structural basis for recognition of N-formyl peptides as pathogen-associated molecular patterns
The formyl peptide receptor 1 (FPR1) is primarily responsible for detection of short peptides
bearing N-formylated methionine (fMet) that are characteristic of protein synthesis in bacteria …
bearing N-formylated methionine (fMet) that are characteristic of protein synthesis in bacteria …
AARON: an automated reaction optimizer for new catalysts
Y Guan, VM Ingman, BJ Rooks… - Journal of chemical …, 2018 - ACS Publications
We describe an open-source computational toolkit (AARON: An Automated Reaction
Optimizer for New catalysts) that automates the quantum mechanical geometry optimization …
Optimizer for New catalysts) that automates the quantum mechanical geometry optimization …
Five-coordinate transition metal complexes and the value of τ 5: observations and caveats
AG Blackman, EB Schenk, RE Jelley, EH Krenske… - Dalton …, 2020 - pubs.rsc.org
The τ5 parameter, first proposed by Addison and coworkers, is the principal measure of the
geometry of five-coordinate transition metal complexes, with τ5= 0 said to describe a perfect …
geometry of five-coordinate transition metal complexes, with τ5= 0 said to describe a perfect …
Ultrasound versus light: Exploring photophysicochemical and sonochemical properties of phthalocyanine-based therapeutics, theoretical study, and in vitro …
E Guzel, GY Atmaca, AE Kuznetsov… - ACS Applied Bio …, 2022 - ACS Publications
Photodynamic therapy (PDT) applications carried out with the assistance of ultrasound have
attracted significant attention in recent years. The use of phthalocyanines, which are an …
attracted significant attention in recent years. The use of phthalocyanines, which are an …
Electrochemical recycling of homogeneous catalysts
Homogeneous catalysts have rapid kinetics and keen reaction selectivity. However, their
widespread use for industrial catalysis has remained limited because of challenges in …
widespread use for industrial catalysis has remained limited because of challenges in …
Further along the road less traveled: AMBER ff15ipq, an original protein force field built on a self-consistent physical model
KT Debiec, DS Cerutti, LR Baker… - Journal of chemical …, 2016 - ACS Publications
We present the AMBER ff15ipq force field for proteins, the second-generation force field
developed using the Implicitly Polarized Q (IPolQ) scheme for deriving implicitly polarized …
developed using the Implicitly Polarized Q (IPolQ) scheme for deriving implicitly polarized …
3D printing of supramolecular polymer hydrogels with hierarchical structure
Liquid crystalline hydrogels are an attractive class of soft materials to direct charge transport,
mechanical actuation, and cell migration. When such systems contain supramolecular …
mechanical actuation, and cell migration. When such systems contain supramolecular …
Luteolin and abyssinone II as potential inhibitors of SARS-CoV-2: An in silico molecular modeling approach in battling the COVID-19 outbreak
Background At present, the entire world is in a war against COVID-19 pandemic which has
gradually led us toward a more compromised “new normal” life. SARS-CoV-2, the …
gradually led us toward a more compromised “new normal” life. SARS-CoV-2, the …
Surface enhanced Raman scattering encoded gold nanostars for multiplexed cell discrimination
D Jimenez de Aberasturi, AB Serrano-Montes… - Chemistry of …, 2016 - ACS Publications
Labeled nanoparticles have attracted much interest toward applications in bioimaging and
diagnostics. In particular, surface enhanced Raman scattering (SERS) nanotags have been …
diagnostics. In particular, surface enhanced Raman scattering (SERS) nanotags have been …