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12 results in Keywords: Molecular dynamics simulation

Theoretical and Computational Chemistry

Working Paper

Base Stacking and Sugar Orientations Contribute to Chiral Recognition of Single-Walled Carbon Nanotubes by Short ssDNAs

Sayantani Chakraborty, Lela Vukovic, Enrique Ebarguen, Kevin Chacon, Milena Petkovic

Version 2 posted 23 June 2023

125

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Biological and Medicinal Chemistry

Working Paper

Utilization of an Optimized AlphaFold Protein Model for Structure-Based Design of a Selective HDAC11 Inhibitor with Anti-neuroblastoma Activity

Fady Baselious, Sebastian Hilscher, Sven Hagemann, Sunita Tripathee, Dina Robaa, Cyril Barinka, Stefan Hüttelmaier, Mike Schutkowski, Wolfgang Sippl

Version 1 posted 09 January 2024

265

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Theoretical and Computational Chemistry

Working Paper

How Molecular Orientation Affects the Static Permittivity Profile of the Polar and Nonpolar Liquid-Liquid Interface

ZHU LIU

Version 2 posted 17 June 2024

182

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Biological and Medicinal Chemistry

Working Paper

Naringenin-7-O-glucoside: Targeting SERPINE1, MMP7, and MMP1 for COVID-19 Lung Pathology and Immune Modulation

Vibha Mishra, Shivangi Agrawal, Divya Malik, Ekta Pathak, Rajeev Mishra

Version 1 posted 28 December 2023

227

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Biological and Medicinal Chemistry

Working Paper

Comparative Structure Based Virtual Screening Utilizing Optimized AlphaFold Model Identifies Selective HDAC11 Inhibitor

Fady Baselious, Sebastian Hilscher, Dina Robaa, Cyril Barinka, Mike Schutkowski, Wolfgang Sippl

Version 2 posted 18 January 2024

241

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Citations

Physical Chemistry

Working Paper

SARS-CoV-2 RdRp Follows Asynchronous Translocation Pathway for Viral Transcription and Replication

Xiaowei Wang, Yuan Yao, Xin Gao, Lu Zhang

Version 1 posted 15 June 2022

213

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Biological and Medicinal Chemistry

Working Paper

Investigating the Structure-Activity Relationship of Laulimalides Marine Macrolides as Promising Inhibitors for SARS-CoV-2 Main Protease (Mpro)

Alaa M. Elgohary, Abdo A. Elfiky, Florbela Pereira, Mariam I. Gamal El-Din, Mohamed A. Tammam, Mohamed Sebak, Sherif I. Hamdallah, Emad Shehata, Amr El-Demerdash

Version 1 posted 08 May 2023

203

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Biological and Medicinal Chemistry

Working Paper

In vitro Selection of an Aptamer Targeting SARS-CoV-2 Spike Protein with Nanopore Sequence Identification Reveals Discrimination Between the Authentic Strain and Omicron

Maria Khrenova, Lyudmila Nikiforova, Fedor Grabovenko, Nadezhda Orlova, Maria Sinegubova, Denis Kolesov, Elena Zavyalova, Vera Spiridonova, Timofei Zatsepin, Maria Zvereva

Version 1 posted 29 July 2022

554

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Citations

Biological and Medicinal Chemistry

Working Paper

Investigating the Antiviral Therapeutic Potentialities of Marine Polycyclic Lamellarin Pyrrole Alkaloids as Promising Inhibitors for SARS-CoV-2 and Zika Main Proteases (Mpro)

Florbela Pereira, Loay Bedda, Mohamed A. Tammam, Abdul Kader Alabdullah, Reem K. Arafa, Amr El-Demerdash

Version 1 posted 03 October 2022

264

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Biological and Medicinal Chemistry

Working Paper

Computational exploration of the dual role of the phytochemical fortunellin: antiviral activities against SARS-CoV-2 and immunomodulatory abilities against the host

Shivangi Agrawal, Ekta Pathak, Vibha Mishra, Afifa Parveen, Sunil Kumar Mishra, Parameswarappa S Byadgi, Shushil Dubey, Ashvanee Kumar Chaudhary, Vishwambhar Singh, Rameshwar Nath Chaurasia, Neelam Atri, Rajeev Mishra

Version 1 posted 25 February 2022

353

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12 results in Molecular dynamics simulation in Keywords: Molecular dynamics simulation

Base Stacking and Sugar Orientations Contribute to Chiral Recognition of Single-Walled Carbon Nanotubes by Short ssDNAs

Utilization of an Optimized AlphaFold Protein Model for Structure-Based Design of a Selective HDAC11 Inhibitor with Anti-neuroblastoma Activity

How Molecular Orientation Affects the Static Permittivity Profile of the Polar and Nonpolar Liquid-Liquid Interface

Naringenin-7-O-glucoside: Targeting SERPINE1, MMP7, and MMP1 for COVID-19 Lung Pathology and Immune Modulation

Comparative Structure Based Virtual Screening Utilizing Optimized AlphaFold Model Identifies Selective HDAC11 Inhibitor

SARS-CoV-2 RdRp Follows Asynchronous Translocation Pathway for Viral Transcription and Replication

Investigating the Structure-Activity Relationship of Laulimalides Marine Macrolides as Promising Inhibitors for SARS-CoV-2 Main Protease (Mpro)

In vitro Selection of an Aptamer Targeting SARS-CoV-2 Spike Protein with Nanopore Sequence Identification Reveals Discrimination Between the Authentic Strain and Omicron

Investigating the Antiviral Therapeutic Potentialities of Marine Polycyclic Lamellarin Pyrrole Alkaloids as Promising Inhibitors for SARS-CoV-2 and Zika Main Proteases (Mpro)

Computational exploration of the dual role of the phytochemical fortunellin: antiviral activities against SARS-CoV-2 and immunomodulatory abilities against the host

12 results in Keywords: Molecular dynamics simulation