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AI2BMD: Transforming protein dynamics simulation with ab initio accuracy at the cost of empirical force filed

Tong Wang

Biomolecular dynamics simulation is a fundamental technology for life sciences research, and its usefulness depends on its accuracy and efficiency. Classical molecular dynamics simulation is fast but lacks chemical accuracy. Quantum chemistry methods.... Read More


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Regiodivergent C−H functionalization of heterocycles

Pengfei Zhou, Xingchi Li, Cheng Wang, Guibin Wan, Zhuan Zhang

The exploration of effective tools for controlling the regioselective outcome to expand chemical space represents a significant research topic in organic chemistry. In this context, the direct functionalization of two different C–H bonds via d.... Read More


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Synthesis, characterization, and antimicrobial studies of metal(II) complexes of 4-hydroxypent-3-en-2-ylideneamino benzoic acid and their 1,10-phenanthroline and 2,2’-bipyridine adducts

Seyi Adekoya, Helen Omoregie

The ligand (4-hydroxypent-3-en-2-ylideneamino benzoic acid) was synthesized by the condensation reaction of anthranilic acid and acetylacetone. The Cu(II) and Co(II) complexes of the synthesized ligand (4-hydroxypent-3-en-2-ylideneamino benzoic acid).... Read More


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Using a synthetic gene to generate stable isotope labeled internal standard peptides for quantitation of Shiga toxins

Christopher Silva, Melissa L. Erickson-Beltran, Bertram G. Lee, Beatriz Quiñones

Shiga toxins are the principal virulence factor of Shiga toxin-producing Escherichia coli (STEC), an important cause of foodborne illness. Given that detecting Shiga toxin subtypes is an important and challenging food safety problem, the prese.... Read More


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Structural basis for the enhanced antiviral activities of MK-2048, a second-generation HIV integrase strand transfer inhibitor

John Wai

Despite worldwide prescription, the mechanistic basis for superiority of second-generation HIV integrase (IN) strand transfer inhibitors (INSTIs) is not well-understood. Comparison of the X-ray structures of Raltegravir (RAL, a first-generation INSTI.... Read More


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Fecal bacteria contamination in the waters surrounding the Isla Verde marine reserve in P.R

Laura Santiago-Perez, Karla Nadal-Nevárez, Daniela Rodríguez-Rodríguez, Emmanuel Rosario, Alexander Montalvo-Berrios

The Isla Verde Marine Reserve is one of the seven protected marine reserves located in the municipality of Carolina, PR and is a recreational area rich in marine life visited by locals and tourists frequently. The water in this area is susceptible to.... Read More


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The regular polygon as a geometric model of light nuclide structure, and resulting nuclide symmetry/asymmetry as a predictor of cosmic abundance/scarcity

Raymond Walsh

The most abundant nuclides in the cosmos have equal numbers of protons and neutrons (Z=N). The light nuclides 4He, 12C, 14N, 16O, 20Ne, 24Mg, .... Read More


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Review of allosteric site databases and allosteric pathway prediction packages

Dibyajyoti Maity, Baofu Qiao

Allostery is the activity regulation of biological macromolecules, generally from the binding of an effector molecule at a site distant from the active site, called the allosteric site. Identifying allosteric sites has garnered significant interest i.... Read More


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Coffee and cacao byproducts as sustainable carbon sources for baker's yeast growth

Diana Urbina, Luis Carlos Vesga, Olga Lucia Saavedra, Cristian Blanco-Tirado, Marianny Combariza, Stelia Mendez

Coffee and cacao bean production in Colombia generates around 80% of residual biomass from both liquid and solid residues. This study aims to explore the feasibility of using these residues as carbon sources for the growth of commercial baker's yeast.... Read More


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Upgrading of rice straw bio-oil in butanol over a magnetic bimetallic nano-catalyst supported on rice straw biochar

Alhassan Ibrahim, Islam Elsayed, El barbary Hassan

This study delves into the catalytic upgrading of rice straw bio-oil using butanol over a sustainable magnetic bimetallic nano-catalyst (ZrO2-Fe3O4/AcB). Employing Response Surface Methodology based on the Box-Behnken.... Read More


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Catalytic upgrading of rice straw bio-oil via esterification in supercritical ethanol over bimetallic catalyst supported on rice straw biochar

Alhassan Ibrahim, Islam Elsayed, El barbary Hassan

This research explores the enhancement of bio-oil quality through upgrading with the magnetic bimetallic oxide (CuO-Fe3O4) catalysts supported on activated rice straw biochar (AcB). These catalysts were employed in a supercritic.... Read More


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Simulations of conformational changes of proteins

Jing Ma, Qiang Zhu, Yang Ge, Xinyang Qian

Conventional molecular dynamics spend a lot of time sampling over some unrelated degrees, thus consume a lot of computational resources. Here, we utilized the normal mode analysis (NMA) and principle component analysis (PCA) to obtain the most import.... Read More


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Photochemistry of dithiocarboxylates

Riya Nigudkar, Kelsey Blechen, Karalee Webb, Lizzie Manis, Oz Alkaitis, Makisig Velasquez, David Zigler, M. Taylor Haynes II

The excited electronic states of dithiocarboxylate salts have a higher state density than the better studied thiocarbonyl analogs, leading to questions about their relative photochemistry. The solution phase photochemistry of various dithiocarboxylat.... Read More


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Using a packed-column gas chromatograph as a fixed-bed reactor

Mark Wilson, Charles Garner, William Hutcherson, Jared Kaiser

A GOW-MAC series 580 packed-column gas chromatograph (GC) has been evaluated as a fixed-bed flow reactor. The essential components of such a reactor are (a) controlled flow, (b) through a contained catalyst bed, (c) at adjustable temperatures, with (.... Read More


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Bioactive phytochemicals from the aqueous extract of Spanish moss: A forestry waste

Debasish Bandyopadhyay, Jakir Hossain

Spanish moss (Tillandsia usneoides, family Bromeliaceae), fondly called ‘tree-hair,’ is an epiphyte (not a parasite) that grows up on the tree branches just to get physical support but does not negatively affect the host plants (aka<.... Read More


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Physiological and psychological effects of massage cupping

Adam Nicks, April Hill, Alexis Karris Bachik, James Laughlin, Whit Oyler

The anecdotal claims surrounding the treatment of massage cupping are far ranging. One consistent throughline of these claims is that cupping therapy promotes detoxification. Rapid onset of nausea, chills, headache, and fatigue after receiving a cupp.... Read More


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Synthesis of medicinally privileged spiro-β-lactams

Debasish Bandyopadhyay, Nneoma James, Reinaldo Mandes, Bryan Ramirez

Four-membered cyclic amides, commonly known as β-lactams, have been playing a crucial role in the field of drug discovery research since its discovery by Alexander Fleming in 1928 from Penicillium notatum. The β-lactam antibiotics are broadly .... Read More


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Development of heteroatom-assisted CeO2 catalysts towards the efficient synthesis of dimethyl carbonate from CO2 and methanol

Niladri Maity, Samiyah Al-Jendan, Samir Barman

The rising concentration of carbon dioxide (CO2) in the Earth's atmosphere poses a critical environmental challenge, necessitating prompt and innovative interventions to combat climate change. Despite its substantial potential, only a limi.... Read More


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NICHD’s contract facilities for contraceptive and reproductive health research development

Leigh Allen, Christopher Lindsey, Daniel Johnston

The priorities of the Eunice Kennedy Shriver National Institute of Child Health and Human Development (NICHD) include development of novel, safe, and effective non-hormonal contraception for both men and women and the promotion of reproductive.... Read More


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Synthesis and characterization of bile acid hydroxybenzamides inhibitors of Clostridioides difficile spore germination

Cristian Suarez Soto, Victor Hugo Soto Tellini, William Zamora Ramirez, César Rodrígez, Daniel Mora Romero

Clostridioides difficile, previously known as Clostridium difficile, is a bacteria of global importance that causes a nosocomial disease correlated mainly with antibiotic-associated diarrhea. Clostridioides difficile infections (.... Read More