Search Results - "Cho, Art"

Combining QM/MM Calculations with Classical Mining Minima to Predict Protein–Ligand Binding Free Energy by Molani, Farzad, Webb, Simon, Cho, Art E.

“…We developed an effective binding free energy prediction protocol which incorporates quantum mechanical/molecular mechanical (QM/MM) calculations to substitute…”
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Correction to “Combining QM/MM Calculations with Classical Mining Minima to Predict Protein–Ligand Binding Free Energy” by Molani, Farzad, Webb, Simon, Cho, Art E.

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Molecular Insights into the Adsorption Mechanism of Human β‑Defensin‑3 on Bacterial Membranes by Lee, Juho, Jung, Sang Won, Cho, Art E

“…Human β-defensin-3 (hBD3) is an endogenous antimicrobial peptide that exhibits broad-spectrum antibacterial activity without eukaryotic cytotoxicity. In this…”
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1,2,4-trihydroxybenzene induces non-apoptotic cell death via the structural damage of intracellular organelles by Park, Eun-Jung, Jung, Wonkyun, Hong, Jongki, Lee, Byoung-Seok, Li, Kexin, Cho, Art E.

“…Benzene occurs naturally and is widely applied in the production process of petrochemical products. It is mainly exposed through the respiratory tract and…”
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Variation in structure of proteins by adjusting reactive oxygen and nitrogen species generated from dielectric barrier discharge jet by Park, Ji Hoon, Kim, Minsup, Shiratani, Masaharu, Cho, Art. E., Choi, Eun Ha, Attri, Pankaj

“…Over the last few years, the variation in liquid chemistry due to the development of radicals generated by cold atmospheric plasma (CAP) has played an…”
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Exploring the Ligand Efficacy of Cannabinoid Receptor 1 (CB1) using Molecular Dynamics Simulations by Jung, Sang Won, Cho, Art E., Yu, Wookyung

“…Cannabinoid receptor 1 (CB1) is a promising therapeutic target for a variety of disorders. Distinct efficacy profiles showed different therapeutic effects on…”
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Comparison of disinfectants-induced gene expression profile: Potential adverse effects by Park, Eun-Jung, Jin, Seung-Woo, Shim, Ilseob, Cho, Art E.

“…Despite their importance in combating the spread of the COVID-19 pandemic, adverse effects of disinfectants on human health, especially the respiratory system,…”
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Target-Specific Drug Design Method Combining Deep Learning and Water Pharmacophore by Kim, Minsup, Park, Kichul, Kim, Wonsang, Jung, Sangwon, Cho, Art E

“…Following identification of a target protein, hit identification, which finds small organic molecules that bind to the target, is an important first step of a…”
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Water Pharmacophore: Designing Ligands using Molecular Dynamics Simulations with Water by Jung, Sang Won, Kim, Minsup, Ramsey, Steven, Kurtzman, Tom, Cho, Art E.

“…In this study, we demonstrate a method to construct a water-based pharmacophore model which can be utilized in the absence of known ligands. This method…”
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Photocatalytic Conversion of CO 2 to Formate/CO by an (η 6 - para -Cymene)Ru(II) Half-Metallocene Catalyst: Influence of Additives and TiO 2 Immobilization on the Catalytic Mechanism and Product Selectivity by Lee, Daehan, Molani, Farzad, Choe, Min Su, Lee, Hyun Seok, Wee, Kyung-Ryang, Hwang, Seongpil, Kim, Chul Hoon, Cho, Art E, Son, Ho-Jin

“…The catalytic efficacy of the monobipyridyl (η - -Cymene)Ru(II) half-metallocene, [( -Cym)Ru(bpy)Cl] was evaluated in both mixed homogeneous (dye + catalyst)…”
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Photocatalytic Conversion of CO2 to Formate/CO by an (η6-para-Cymene)Ru(II) Half-Metallocene Catalyst: Influence of Additives and TiO2 Immobilization on the Catalytic Mechanism and Product Selectivity by Lee, Daehan, Molani, Farzad, Choe, Min Su, Lee, Hyun Seok, Wee, Kyung-Ryang, Hwang, Seongpil, Kim, Chul Hoon, Cho, Art E., Son, Ho-Jin

“…The catalytic efficacy of the monobipyridyl (η6-para-Cymene)­Ru­(II) half-metallocene, [(p-Cym)­Ru­(bpy)­Cl]+ was evaluated in both mixed homogeneous (dye +…”
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Accurate protein-ligand binding free energy estimation using QM/MM on multi-conformers predicted from classical mining minima by Molani, Farzad, Cho, Art E.

“…Accurate prediction of binding free energy is crucial for the rational design of drug candidates and understanding protein-ligand interactions. To address…”
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Elucidating the Bacterial Membrane Disruption Mechanism of Human α‑Defensin 5: A Theoretical Study by Jung, Sang Won, Lee, Juho, Cho, Art E

“…Human α-defensin 5 (HD5) is a broad-spectrum antibacterial peptide produced by small intestinal Paneth cells. Despite considerable experimental evidence for…”
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Re-engineering the Immune Response to Metastatic Cancer: Antibody-Recruiting Small Molecules Targeting the Urokinase Receptor by Rullo, Anthony F., Fitzgerald, Kelly J., Muthusamy, Viswanathan, Liu, Min, Yuan, Cai, Huang, Mingdong, Kim, Minsup, Cho, Art E., Spiegel, David A.

“…Developing selective strategies to treat metastatic cancers remains a significant challenge. Herein, we report the first antibody‐recruiting small molecule…”
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Influence of ionic liquid and ionic salt on protein against the reactive species generated using dielectric barrier discharge plasma by Attri, Pankaj, Sarinont, Thapanut, Kim, Minsup, Amano, Takaaki, Koga, Kazunori, Cho, Art E., Ha Choi, Eun, Shiratani, Masaharu

“…The presence of salts in biological solution can affect the activity of the reactive species (RS) generated by plasma and so they can also have an influence on…”
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Extension of QM/MM docking and its applications to metalloproteins by Cho, Art E, Rinaldo, David

“…To overcome the limitation of conventional docking methods which assume fixed charge model from force field parameters, combined quantum mechanics/molecular…”
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Ginsenoside Rd Inhibits the Metastasis of Colorectal Cancer via Epidermal Growth Factor Receptor Signaling Axis by Phi, Lan Thi Hanh, Sari, Ita Novita, Wijaya, Yoseph Toni, Kim, Kwang Seock, Park, Kichul, Cho, Art E., Kwon, Hyog Young

“…ABSTRACT Ginsenoside Rd is a saponin from ginseng and has been reported to have various biological activities. However, the effect of ginsenoside Rd on the…”
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Importance of accurate charges in molecular docking: Quantum mechanical/molecular mechanical (QM/MM) approach by Cho, Art E., Guallar, Victor, Berne, Bruce J., Friesner, Richard

“…The extent to which accuracy of electric charges plays a role in protein‐ligand docking is investigated through development of a docking algorithm, which…”
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The role of water molecules in stereoselectivity of glucose/galactose-binding protein by Kim, Minsup, Cho, Art E.

“…Using molecular dynamics (MD) simulation methods, we attempted to explain the experimental results on ligand specificity of glucose/galactose-binding protein…”
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Interaction studies of carbon nanomaterials and plasma activated carbon nanomaterials solution with telomere binding protein by Attri, Pankaj, Gaur, Jitender, Choi, Sooho, Kim, Minsup, Bhatia, Rohit, Kumar, Naresh, Park, Ji Hoon, Cho, Art. E., Choi, Eun Ha, Lee, Weontae

“…Most cancer cells have telomerase activity because they can express the human telomerase reverse transcriptase (hTERT) gene. Therefore, the inhibition of the…”
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