Mental health experiences of HIV/TB healthcare workers during the COVID-19 pandemic – lessons for provider well-being and support from a qualitative study in seven South African pr... by Blia Yang, Rafaela Egg, Heena Brahmbhatt, Mahlodi Matjeng, Thanduxolo Doro, Zandile Mthembu, Batanayi Muzah, Brendon Foster, Johanna Theunissen, Ashley Frost, April Peetz, Katie Reichert, Graeme Hoddinott

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Marine Alga <i>Ulva fasciata</i>-Derived Molecules for the Potential Treatment of SARS-CoV-2: An <i>In Silico</i> Approach by Haresh S. Kalasariya, Nikunj B. Patel, Amel Gacem, Taghreed Alsufyani, Lisa M. Reece, Virendra Kumar Yadav, Nasser S. Awwad, Hala A. Ibrahium, Yongtae Ahn, Krishna Kumar Yadav, Byong-Hun Jeon

“…Fifteen SARS-CoV-2 target proteins were analyzed by the AutoDock Vina program for molecular docking binding energy analysis and the 6Y84 protein was determined to possess optimal binding affinities. The Desmond program from Schrödinger’s suite was used to study high performance molecular dynamic simulation properties for 3,7,11,15-Tetramethyl-2-hexadecen-1-ol—6Y84 for better drug evaluation. …”
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Pneumoproteins and biomarkers of inflammation and coagulation do not predict rapid lung function decline in people living with HIV by David M. MacDonald, Sarah Samorodnitsky, Chris H. Wendt, Jason V. Baker, Gary Collins, Monica Kruk, Eric F. Lock, Roger Paredes, Selvamuthu Poongulali, Danielle O. Weise, Alan Winston, Robin Wood, Ken M. Kunisaki, INSIGHT START Pulmonary Substudy Group

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Newly discovered clouting interplay between matrix metalloproteinases structures and novel quaternary Ammonium K21: computational and in-vivo testing by Ranjeet Ajit Bapat, Kit-Kay Mak, Mallikarjuna Rao Pichika, Jia Chern Pang, Seow Liang Lin, Suan Phaik Khoo, Umer Daood

“…MD simulations were accomplished with the Desmond package in Schrödinger Drug Discovery Suite. …”
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A model-based approach for a practical dosing strategy for the short, intensive treatment regimen for paediatric tuberculous meningitis by Roeland E. Wasmann, Tiziana Masini, Kerri Viney, Sabine Verkuijl, Annemieke Brands, Anneke C. Hesseling, Helen McIlleron, Helen McIlleron, Paolo Denti, Kelly E. Dooley

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In Silico Study and Excito-Repellent Activity of <i>Vitex negundo</i> L. Essential Oil against <i>Anopheles gambiae</i> by Bamidele J. Okoli, Wafa Ali Eltayb, Gideon A. Gyebi, Amr R. Ghanam, Zakari Ladan, Joseph C. Oguegbulu, Mohnad Abdalla

“…Determination of ligand efficiency metrics and QSAR studies were performed using Hyper Chem Professional 8.0.3, and molecular dynamics simulations were performed using the Desmond module. (3) Results: GC-MS analysis of VNEO showed 28 compounds (monoterpenes, 80.16%; sesquiterpenes, 7.63%; and unknown constituents, 10.88%). …”
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Transkingdom Analysis of the Female Reproductive Tract Reveals Bacteriophages form Communities by Ferralita S. Madere, Michael Sohn, Angelina K. Winbush, Breóna Barr, Alex Grier, Cal Palumbo, James Java, Tracy Meiring, Anna-Lise Williamson, Linda-Gail Bekker, David H. Adler, Cynthia L. Monaco

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Pharmacological basis of bergapten in gastrointestinal diseases focusing on H+/K+ ATPase and voltage-gated calcium channel inhibition: A toxicological evaluation on vital organs by Huma Aslam, Arif-ullah Khan, Neelum Gul Qazi, Fawad Ali, Syed Shams ul Hassan, Syed Shams ul Hassan, Simona Bungau

“…The obtained results were further investigated for a post-dock analysis using Discovery Studio Visualizer 2016. The Desmond software package was used to conduct molecular dynamic simulations of best bound poses. …”
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Molecular Dynamic Analysis of Carbapenem-Resistant <i>Klebsiella pneumonia</i>’s Porin Proteins with Beta Lactam Antibiotics and Zinc Oxide Nanoparticles by Rasha Elsayim, Abeer S. Aloufi, Yosra Modafer, Wafa Ali Eltayb, Alaa Alnoor Alameen, Samah Awad Abdurahim

“…In silico investigation was conducted using a variety of computational techniques, including Autodock Vina for protein and ligand docking and Desmond for MD simulation. The candidate ligands that interact with the GLO21 protein were biosynthesized ZnO-NPs, meropenem, imipenem, and cefepime. …”
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Genome-Wide Mining of <i>Selaginella moellendorffii</i> for Hevein-like Lectins and Their Potential Molecular Mimicry with SARS-CoV-2 Spike Glycoprotein by Ahmed Alsolami, Amina I. Dirar, Emadeldin Hassan E. Konozy, Makarim El-Fadil M. Osman, Mohanad A. Ibrahim, Khalid Farhan Alshammari, Fawwaz Alshammari, Meshari Alazmi, Kamaleldin B. Said

“…The molecular dynamics simulation using Desmond and the normal-state analyses via torsional coordinate association for the Smo99732-RBD complex using iMODS is characterized by overall higher stability and minimum deformity than the other lectin complexes. …”
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Cardiac intensive care unit: where we are in 2023 by Amine Bouchlarhem, Amine Bouchlarhem, Zakaria Bazid, Zakaria Bazid, Nabila Ismaili, Nabila Ismaili, Nabila Ismaili, Noha El Ouafi, Noha El Ouafi, Noha El Ouafi

“…The story began in 1961 with Desmond Julian's pioneering creation of a coronary intensive care unit to improve the prognosis of patients with myocardial infarction, considered the major cause of death in the world. …”
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Cervicovaginal Human Papillomavirus Genomes, Microbiota Composition and Cytokine Concentrations in South African Adolescents by Anna-Ursula Happel, Christina Balle, Enock Havyarimana, Bryan Brown, Brandon S. Maust, Colin Feng, Byung H. Yi, Katherine Gill, Linda-Gail Bekker, Jo-Ann S. Passmore, Heather B. Jaspan, Arvind Varsani

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The prevalence of pulmonary hypertension after successful tuberculosis treatment in a community sample of adult patients by Elizabeth Louw, Nicola Baines, Gerald Maarman, Muhammad Osman, Lovemore Sigwadhi, Elvis Irusen, Coenraad Koegelenberg, Anton Doubell, Steven Nathan, Richard Channick, Brian Allwood

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The impact of COVID-19 on sexual behavior, HIV prevention interest, general healthcare access, and other HIV risk factors among trial participants in Malawi, South Africa, Uganda,... by Noah Mancuso, Florence Mathebula, Miria Chitukuta, Kudzai V. Matambanadzo, Siyanda Tenza, Krishnaveni Reddy, Lumka Nobula, Doreen Kemigisha, Marie C. D. Stoner

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In Silico Study on the Interactions, Molecular Docking, Dynamics and Simulation of Potential Compounds from <i>Withania somnifera</i> (L.) Dunal Root against Cancer by Targeting KA... by Sanjay H. Deshpande, Abdullatif Bin Muhsinah, Zabin K. Bagewadi, Gireesh M. Ankad, Mater H. Mahnashi, Deepak A. Yaraguppi, Ibrahim Ahmed Shaikh, Aejaz Abdullatif Khan, Harsha V. Hegde, Subarna Roy

“…The compounds and the inhibitor complexes were subjected to molecular dynamics simulation (50 ns) using Desmond to understand the stability and interactions. …”
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Novel pyrimidine-piperazine hybrids as potential antimicrobial agents: in-vitro antimicrobial and in-silico studies by Swathi Rejinthala, Srinivas Endoori, Divya Vemula, Vasundhra Bhandari, T. Mondal

“…Furthermore, the most potent antibacterial hit compounds, N-(4-(4-(5-fluoropyrimidin-2-yl) piperazin-1-yl) phenyl)-2-naphthamide (9e) and 1-(4-(4-(5-fluoropyrimidin-2-yl)piperazin-1-yl)phenyl)-3-phenylurea (7f) were selected for MD simulation studies using the Desmond (2022–4) module of Schrodinger software.…”
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Concatenation of molecular docking and molecular simulation of BACE-1, γ-secretase targeted ligands: in pursuit of Alzheimer’s treatment by Nasimudeen R. Jabir, Md. Tabish Rehman, Khadeejah Alsolami, Shazi Shakil, Torki A. Zughaibi, Raed F. Alserihi, Mohd. Shahnawaz Khan, Mohamed F. AlAjmi, Shams Tabrez

“…The stability of the most promising ligand against BACE-1 and γ-secretase was evaluated by MD simulation using Desmond-2018 (Schrodinger, LLC, NY, USA).Results The computational screening revealed that the docking energy values for each of the ligands against both the target enzymes were in the range of −7.0 to −10.1 kcal/mol. …”
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Kadın Cinayetleri – Femisid Kavramı by Erdal Özer, Halil İlhan Aydoğdu, Güven Seçkin Kırcı, Gülsüm Önal

“…Campbell ve Runyan ise 1998 yılında failin güdüsü veya durumu ne olursa olsun bütün kadın cinayetleri için bu terimi kullanmıştır. 2001 yılında Russell tanımını modifiye ederek; “kadınların erkekler tarafından kadın oldukları için öldürülmesi” olarak bahsetmiştir (3). Desmond ve Dekesedery’ye göre ise femisid bir kadının erkek tarafından kasten öldürülmesi olarak tanımlanmıştır (4). …”
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Kadın Cinayetleri – Femisid Kavramı by Erdal Özer, Halil İlhan Aydoğdu, Güven Seçkin Kırcı, Gülsüm Önal

“…Campbell ve Runyan ise 1998 yılında failin güdüsü veya durumu ne olursa olsun bütün kadın cinayetleri için bu terimi kullanmıştır. 2001 yılında Russell tanımını modifiye ederek; “kadınların erkekler tarafından kadın oldukları için öldürülmesi” olarak bahsetmiştir (3). Desmond ve Dekesedery’ye göre ise femisid bir kadının erkek tarafından kasten öldürülmesi olarak tanımlanmıştır (4). …”
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Network pharmacology, computational biology integrated surface plasmon resonance technology reveals the mechanism of ellagic acid against rotavirus by Jiangang Zheng, Abdul Haseeb, Ziyang Wang, Hejie Wang

“…Schrodinger Maestro 13.5 software was used for molecular docking to determine the binding free energy and binding mode of ellagic acid and target protein. The Desmond program was used for molecular dynamics simulation. …”
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