The role of lipid components in lipid nanoparticles for vaccines and gene therapy
Lipid nanoparticles (LNPs) play an important role in mRNA vaccines against COVID-19. In
addition, many preclinical and clinical studies, including the siRNA-LNP product, Onpattro® …
addition, many preclinical and clinical studies, including the siRNA-LNP product, Onpattro® …
Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences
Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure
predictions for molecular systems of medium and large size. Jaguar focuses on …
predictions for molecular systems of medium and large size. Jaguar focuses on …
Cucurbituril chemistry: a tale of supramolecular success
This review highlights the past six year advances in the blossoming field of cucurbit [n] uril
chemistry. Because of their exceptional recognition properties in aqueous medium, these …
chemistry. Because of their exceptional recognition properties in aqueous medium, these …
A universal approach for continuum solvent pK a calculations: are we there yet?
This paper reviews several p K a calculation strategies that are commonly used in aqueous
acidity predictions. Among those investigated were the direct or absolute method, the proton …
acidity predictions. Among those investigated were the direct or absolute method, the proton …
Predicting Solvent Stability in Aprotic Electrolyte Li–Air Batteries: Nucleophilic Substitution by the Superoxide Anion Radical (O2•–)
There is increasing evidence that cyclic and linear carbonates, commonly used solvents in
Li ion battery electrolytes, are unstable in the presence of superoxide and thus are not …
Li ion battery electrolytes, are unstable in the presence of superoxide and thus are not …
Evaluation of B3LYP, X3LYP, and M06-class density functionals for predicting the binding energies of neutral, protonated, and deprotonated water clusters
In this paper we assess the accuracy of the B3LYP, X3LYP, and newly developed M06-L,
M06-2X, and M06 functionals to predict the binding energies of neutral and charged water …
M06-2X, and M06 functionals to predict the binding energies of neutral and charged water …
Computational Modeling and Simulation of CO2 Capture by Aqueous Amines
We review the literature on the use of computational methods to study the reactions between
carbon dioxide and aqueous organic amines used to capture CO2 prior to storage, reuse, or …
carbon dioxide and aqueous organic amines used to capture CO2 prior to storage, reuse, or …
The relayed nuclear Overhauser effect in magnetization transfer and chemical exchange saturation transfer MRI
Magnetic resonance (MR) is a powerful technique for noninvasively probing molecular
species in vivo but suffers from low signal sensitivity. Saturation transfer (ST) MRI …
species in vivo but suffers from low signal sensitivity. Saturation transfer (ST) MRI …
On the Accuracy of the Direct Method to Calculate pKa from Electronic Structure Calculations
FR Dutra, CS Silva, R Custodio - The Journal of Physical …, 2020 - ACS Publications
The direct method (HA (soln)⇌ A (soln)–+ H (soln)+) for calculating p K a of monoprotic acids
is as efficient as thermodynamic cycles. A selective adjustment of proton free energy in …
is as efficient as thermodynamic cycles. A selective adjustment of proton free energy in …
Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups
We consider the conformational flexibility of molecules and its implications for micro-and
macro-p K a. The corresponding formulas are derived and discussed against the …
macro-p K a. The corresponding formulas are derived and discussed against the …