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Accuracy of Discrete-Continuum Solvation Model for Cations: A Benchmark Study | Metal ions play important roles in chemistry, biochemistry, and material sciences. Accurately
modeling ion solvation is crucial for simulating ion-containing systems. There are different models
for ion solvation in computational chemistry, for example, the explicit model, continuum model,
and the discrete-continuum ... | Introduction
Metal ions play important roles in chemistry, biochemistry, material, and environmental
sciences.1 In these fields, many chemical reactions happen in the liquid phase. Thus, accurate
modeling of ion solvation is crucial for simulating ion-containing systems. One method of
modeling ion solvation involve... | 10.26434/chemrxiv-2024-v1mpr |
Scalable Force Fields for Metal-Mediated DNA Nanostructures | : Force fields were developed for metal-mediated DNA (mmDNA) structures, using ab
initio methods to parameterize metal coordination. Two mmDNA structures were considered,
using cytosine/thymine mismatches with coordinated Ag and Hg metal atoms. These base pairs
were parameterized with the proposed computational fram... | Introduction
The programmable self-assembly characteristics of DNA render it an optimal platform for
fabricating nanoscale architectures with precise spatial control and structural versatility.1 Further
customizability has been demonstrated with modification of the nucleotides themselves, ranging
from modification ... | 10.26434/chemrxiv-2025-l24qq-v3 |
Esterification of Carboxylic Acids utilizing Eosin Y as a Photoacid Catalyst | : Esters represent a vital functional group in organic chemistry and are prominently featured in valuable molecules. Traditional
approaches for ester synthesis from acids typically entail the use of strong acids and toxic activating agents. Photoacid-catalyzed
organic synthesis has recently come to the fore in severa... | Introduction
Esters are the most fundamental functionalities in organic chemistry considered to be invaluable for pharmaceutical chemistry and
other chemical industries. Amongst them, cinnamic esters and α-keto esters are widely prevalent in many biologically active
compounds. Traditional methods to synthesize ester... | 10.26434/chemrxiv-2024-2s03p |
Prediction of Drug Metabolites Using Neural Machine Translation | Metabolic processes in the human body can alter the structure of a drug affecting its efficacy and
safety. As a result, the investigation of the metabolic fate of a candidate drug is an essential part of
drug design studies. Computational approaches have been developed for the prediction of possible
drug metabolites in ... | Introduction
Metabolic processes involve chemical reactions that are mediated by enzymes and take place to sustain life, either by
providing energy and building blocks to the cells or by eliminating potentially harmful compounds. Certain enzyme
families are responsible for the elimination of xenobiotics, that is compou... | 10.26434/chemrxiv.12331025.v1 |
Separation of disaccharide epimers, anomers and connectivity isomers by high resolution differential ion mobility mass spectrometry | Glycans are ubiquitous, structurally diverse molecules that have specific and general roles
involving metabolism, structure, and cell-to-cell signalling. Functional specificity depends
strongly on the complexity of structures that polysaccharides can adopt based on their subunit
composition, length, extent of branch... | Introduction
Glycans are of crucial importance in biological systems.1, 2 Most cells in nearly all
organisms are adorned with glycans that can have key roles in cell signaling and cell-to-cell
recognition. Glycans contribute both generally and specifically to virtually all biological
pathways, which can affect dist... | 10.26434/chemrxiv-2021-zjst9-v3 |
"Investigating the beneficial effects of a WO3 seed layer on the mechanical and photoelectrochemical(...TRUNCATED) | "(100 words max) \nScalable and durable photoelectrodes are essential for technological breakthrough(...TRUNCATED) | "Introduction \nPhotoelectrodes are key components of photoelectrochemical reactors – devices used(...TRUNCATED) | 10.26434/chemrxiv-2025-bz3nw |
"Molecular Recognition of SARS-CoV-2 Spike Glycoprotein: Quantum Chemical Hot Spot and Epitope Analy(...TRUNCATED) | "Due to the COVID-19 pandemic, researchers have attempted to identify complex structures of the seve(...TRUNCATED) | "INTRODUCTION \nCoronavirus disease 2019 (COVID-19), caused by the severe acute respiratory syndrome(...TRUNCATED) | 10.26434/chemrxiv.13200176.v3 |
"A Study in Red: The Overlooked Role of Azo-Moieties in Polymeric Carbon Nitride Photocatalysts with(...TRUNCATED) | "The unique optical and photoredox properties of heptazine-based polymeric carbon \nnitride (PCN) ma(...TRUNCATED) | "Introduction \nHeptazine-based polymeric carbon nitride (PCN) materials stand out from a range of \(...TRUNCATED) | 10.26434/chemrxiv-2021-ffx98 |
"Identification of monomethyl branched chain lipids by a combination of liquid chromatography tandem(...TRUNCATED) | "While various mass spectrometric approaches have been applied to lipid analysis, unraveling the \ne(...TRUNCATED) | "Introduction \nFatty acids (FAs) constitute an essential lipid class in all living systems, serving(...TRUNCATED) | 10.26434/chemrxiv-2022-nrsv7 |
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